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COMGENEX-ZINC04873255

 MMsINC code: MMs01164302
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(CCC)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)CCCC
InChI:   InChI=1/C27H35N3O2/c1-3-5-15-26(31)29(17-4-2)21-27(32)30(20-22-11-7-6-8-12-22)18-16-23-19-28-25-14-10-9-13-24(23)25/h6-14,19,28H,3-5,15-18,20-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.37942  SlogP: 5.43437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213496  Sterimol/B1: 2.32546  Sterimol/B2: 5.16031  Sterimol/B3: 9.18782
  Sterimol/B4: 9.41038  Sterimol/L: 18.0152 
 
 Surface and Volume Properties
  Accessible surface: 796.563  Positive charged surface: 519.543  Negative charged surface: 272.328  Volume: 458.875
  Hydrophobic surface: 658.107  Hydrophilic surface: 138.456
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.