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COMGENEX-ZINC04572406

 MMsINC code: MMs01147668
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(CCC)CC(=O)N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C27H35N3O2/c1-5-15-30(27(32)20(2)3)19-26(31)29(18-22-12-10-21(4)11-13-22)16-14-23-17-28-25-9-7-6-8-24(23)25/h6-13,17,20,28H,5,14-16,18-19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.02467  SlogP: 5.20859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156782  Sterimol/B1: 2.33694  Sterimol/B2: 5.56672  Sterimol/B3: 6.40074
  Sterimol/B4: 9.87059  Sterimol/L: 17.5876 
 
 Surface and Volume Properties
  Accessible surface: 765.26  Positive charged surface: 481.104  Negative charged surface: 278.938  Volume: 455.625
  Hydrophobic surface: 622.415  Hydrophilic surface: 142.845
 
 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.