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COMGENEX-ZINC06688949

 MMsINC code: MMs01184017
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccc(cc1)C)CC)C1CCCC1
InChI:   InChI=1/C20H27N3O/c1-3-22(20(24)18-6-4-5-7-18)15-19-21-12-13-23(19)14-17-10-8-16(2)9-11-17/h8-13,18H,3-7,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.6634  SlogP: 4.31132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118586  Sterimol/B1: 3.43333  Sterimol/B2: 3.56459  Sterimol/B3: 4.42382
  Sterimol/B4: 7.42457  Sterimol/L: 16.3094 
 
 Surface and Volume Properties
  Accessible surface: 595.124  Positive charged surface: 423.44  Negative charged surface: 171.684  Volume: 344
  Hydrophobic surface: 526.19  Hydrophilic surface: 68.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.