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CHEMDIV-ZINC02721542

 MMsINC code: MMs00886335
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1nc2c(n1CC(C)C)cccc2
InChI:   InChI=1/C24H31N3O4/c1-16(2)15-27-19-10-7-6-9-18(19)26-22(27)11-8-12-25-24(28)17-13-20(29-3)23(31-5)21(14-17)30-4/h6-7,9-10,13-14,16H,8,11-12,15H2,1-5H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.58957  SlogP: 4.34707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770336  Sterimol/B1: 3.52335  Sterimol/B2: 3.54022  Sterimol/B3: 5.29107
  Sterimol/B4: 7.85182  Sterimol/L: 19.4109 
 
 Surface and Volume Properties
  Accessible surface: 763.209  Positive charged surface: 574.306  Negative charged surface: 188.903  Volume: 427.875
  Hydrophobic surface: 639.488  Hydrophilic surface: 123.721
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.