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COMGENEX-ZINC06690673

 MMsINC code: MMs01186158
Type: Neutral
Formula: C21H27N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1ccccc1C)C1CCC1
InChI:   InChI=1/C21H27N3O/c1-16-5-2-3-6-19(16)14-23-12-11-22-20(23)15-24(13-17-9-10-17)21(25)18-7-4-8-18/h2-3,5-6,11-12,17-18H,4,7-10,13-15H2,1H3

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Potential Energy
Epot(MMFF94)=90.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.44968  SlogP: 4.31132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184056  Sterimol/B1: 3.4368  Sterimol/B2: 4.62377  Sterimol/B3: 5.17863
  Sterimol/B4: 6.61178  Sterimol/L: 14.8759 
 
 Surface and Volume Properties
  Accessible surface: 600.334  Positive charged surface: 313.41  Negative charged surface: 151.029  Volume: 353.25
  Hydrophobic surface: 522.754  Hydrophilic surface: 77.58
 
 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.