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PUBCHEM-ZINC03625098

MMsINC code: MMs03025617

Type: Neutral
Formula: C31H32N4O3
SMILES:   O=C(N(CCC(C)C)C)c1cc(N(Cc2cc3c(cc2)cccc3)C(=O)\C=C(/O)\c2ncc
cn2)ccc1
InChI:   InChI=1/C31H32N4O3/c1-22(2)14-17-34(3)31(38)26-10-6-11-27(19-26)35(29(37)20-28(36)30-32-15-7-16-33-30)21-23-12-13-24-8-4-5-9-25(24)18-23/h4-13,15-16,18-20,22,36H,14,17,21H2,1-3H3/b28-20-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=162.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.622 g/mol  logS: -7.4088  SlogP: 6.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172046  Sterimol/B1: 3.89453  Sterimol/B2: 6.54466  Sterimol/B3: 7.39292
  Sterimol/B4: 8.80214  Sterimol/L: 19.997 
 
 Surface and Volume Properties
  Accessible surface: 847.359  Positive charged surface: 566.794  Negative charged surface: 270.159  Volume: 506.75
  Hydrophobic surface: 690.513  Hydrophilic surface: 156.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03025621
PUBCHEM-ZINC03625098


MMs03025619
PUBCHEM-ZINC03625098


MMs03025618
PUBCHEM-ZINC03625098


MMs03025620
PUBCHEM-ZINC03625098