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COMGENEX-ZINC06689154

 MMsINC code: MMs01184245
Type: Neutral
Formula: C19H23N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)CC=C)C1CC1
InChI:   InChI=1/C19H23N3O/c1-3-10-22(19(23)17-7-8-17)14-18-20-9-11-21(18)13-16-6-4-5-15(2)12-16/h3-6,9,11-12,17H,1,7-8,10,13-14H2,2H3

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Potential Energy
Epot(MMFF94)=62.5582 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: 0.253938  Sterimol/B1: 2.3853  Sterimol/B2: 3.2318  Sterimol/B3: 6.72806
  Sterimol/B4: 8.068  Sterimol/L: 14.3375 
 
 Surface and Volume Properties
  Accessible surface: 576.736  Positive charged surface: 373.917  Negative charged surface: 202.82  Volume: 328.25
  Hydrophobic surface: 437.954  Hydrophilic surface: 138.782
 
 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.