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COMGENEX-ZINC06663012

 MMsINC code: MMs01176119
Type: Neutral
Formula: C19H25N3O2
SMILES:   O1CC(CC1)C(=O)N(Cc1nccn1C)CCCc1ccccc1
InChI:   InChI=1/C19H25N3O2/c1-21-12-10-20-18(21)14-22(19(23)17-9-13-24-15-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-15H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.03594  SlogP: 3.04357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162527  Sterimol/B1: 2.44046  Sterimol/B2: 3.0784  Sterimol/B3: 5.72464
  Sterimol/B4: 7.76643  Sterimol/L: 15.4048 
 
 Surface and Volume Properties
  Accessible surface: 586.8  Positive charged surface: 435.755  Negative charged surface: 151.045  Volume: 334.875
  Hydrophobic surface: 524.326  Hydrophilic surface: 62.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.