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PUBCHEM-ZINC04630971

 MMsINC code: MMs03143359
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(Nc1cc(C(=O)NCCCN(C)C)c(N2CCCCC2)cc1)c1ccccc1C
InChI:   InChI=1/C25H34N4O2/c1-19-10-5-6-11-21(19)25(31)27-20-12-13-23(29-16-7-4-8-17-29)22(18-20)24(30)26-14-9-15-28(2)3/h5-6,10-13,18H,4,7-9,14-17H2,1-3H3,(H,26,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.75614  SlogP: 3.91912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648898  Sterimol/B1: 2.60811  Sterimol/B2: 4.80423  Sterimol/B3: 6.16147
  Sterimol/B4: 10.2082  Sterimol/L: 18.1581 
 
 Surface and Volume Properties
  Accessible surface: 768.381  Positive charged surface: 585.117  Negative charged surface: 183.263  Volume: 435.75
  Hydrophobic surface: 704.685  Hydrophilic surface: 63.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03143360
PUBCHEM-ZINC04630971