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COMGENEX-ZINC04587558

 MMsINC code: MMs01149444
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(CCCC)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)CCC
InChI:   InChI=1/C27H35N3O2/c1-3-5-17-29(26(31)11-4-2)21-27(32)30(20-22-12-7-6-8-13-22)18-16-23-19-28-25-15-10-9-14-24(23)25/h6-10,12-15,19,28H,3-5,11,16-18,20-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6059 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: 0.104566  Sterimol/B1: 2.77219  Sterimol/B2: 5.39321  Sterimol/B3: 6.78964
  Sterimol/B4: 8.69413  Sterimol/L: 17.9719 
 
 Surface and Volume Properties
  Accessible surface: 787.219  Positive charged surface: 511.732  Negative charged surface: 270.68  Volume: 457.25
  Hydrophobic surface: 648.199  Hydrophilic surface: 139.02
 
 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.