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COMGENEX-ZINC04917560

 MMsINC code: MMs01168409
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(C(C)C)CC(=O)N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C27H35N3O2/c1-19(2)27(32)30(20(3)4)18-26(31)29(17-22-12-10-21(5)11-13-22)15-14-23-16-28-25-9-7-6-8-24(23)25/h6-13,16,19-20,28H,14-15,17-18H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.15011  SlogP: 5.20699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122707  Sterimol/B1: 2.22025  Sterimol/B2: 4.09939  Sterimol/B3: 4.35292
  Sterimol/B4: 12.2673  Sterimol/L: 17.0896 
 
 Surface and Volume Properties
  Accessible surface: 737.463  Positive charged surface: 470.235  Negative charged surface: 262.7  Volume: 453.25
  Hydrophobic surface: 591.227  Hydrophilic surface: 146.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.