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COMGENEX-ZINC06690174

 MMsINC code: MMs01185450
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1)C(C)C)C1CCCC1
InChI:   InChI=1/C20H27N3O/c1-16(2)23(20(24)18-10-6-7-11-18)15-19-21-12-13-22(19)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.51669  SlogP: 4.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213395  Sterimol/B1: 2.2659  Sterimol/B2: 4.53615  Sterimol/B3: 4.61097
  Sterimol/B4: 8.09867  Sterimol/L: 15.1885 
 
 Surface and Volume Properties
  Accessible surface: 585.955  Positive charged surface: 411.363  Negative charged surface: 174.591  Volume: 343.625
  Hydrophobic surface: 511.594  Hydrophilic surface: 74.361
 
 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.