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COMGENEX-ZINC06774715

 MMsINC code: MMs01206802
Type: Tautomer
Formula: C20H25N3O3
SMILES:   O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)CC(=O)NCCC
InChI:   InChI=1/C20H25N3O3/c1-2-7-21-19(24)14-23-10-9-22-8-3-4-16(22)20(23)15-5-6-17-18(13-15)26-12-11-25-17/h3-6,8,13,20H,2,7,9-12,14H2,1H3,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.61437  SlogP: 2.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730646  Sterimol/B1: 3.77632  Sterimol/B2: 3.81685  Sterimol/B3: 4.72261
  Sterimol/B4: 8.76919  Sterimol/L: 16.1615 
 
 Surface and Volume Properties
  Accessible surface: 632.824  Positive charged surface: 478.851  Negative charged surface: 153.972  Volume: 350
  Hydrophobic surface: 529.947  Hydrophilic surface: 102.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01206801
COMGENEX-ZINC06774715