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COMGENEX-ZINC06690593

 MMsINC code: MMs01186032
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1)C(C)C)C1CCC1
InChI:   InChI=1/C19H25N3O/c1-15(2)22(19(23)17-9-6-10-17)14-18-20-11-12-21(18)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,17H,6,9-10,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.00147  SlogP: 4.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234242  Sterimol/B1: 2.69777  Sterimol/B2: 3.98542  Sterimol/B3: 4.65659
  Sterimol/B4: 8.04109  Sterimol/L: 14.2832 
 
 Surface and Volume Properties
  Accessible surface: 558.017  Positive charged surface: 274.667  Negative charged surface: 135.73  Volume: 327
  Hydrophobic surface: 484.693  Hydrophilic surface: 73.324
 
 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.