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COMGENEX-ZINC06690566

 MMsINC code: MMs01185996
Type: Neutral
Formula: C19H23N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)CC=C)C1CC1
InChI:   InChI=1/C19H23N3O/c1-3-11-22(19(23)16-8-9-16)14-18-20-10-12-21(18)13-17-7-5-4-6-15(17)2/h3-7,10,12,16H,1,8-9,11,13-14H2,2H3

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Potential Energy
Epot(MMFF94)=65.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -2.80198  SlogP: 3.69722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179541  Sterimol/B1: 3.08885  Sterimol/B2: 4.65593  Sterimol/B3: 5.41837
  Sterimol/B4: 5.83574  Sterimol/L: 14.8262 
 
 Surface and Volume Properties
  Accessible surface: 574.443  Positive charged surface: 369.598  Negative charged surface: 204.846  Volume: 327.125
  Hydrophobic surface: 441.066  Hydrophilic surface: 133.377
 
 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.