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COMGENEX-ZINC04376298

 MMsINC code: MMs01134113
Type: Neutral
Formula: C19H21N3O2
SMILES:   O1N=C(CC1CN(C(=O)Nc1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O2/c1-14-8-10-15(11-9-14)18-12-17(24-21-18)13-22(2)19(23)20-16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3,(H,20,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=72.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.15368  SlogP: 3.65192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356745  Sterimol/B1: 3.27583  Sterimol/B2: 3.8131  Sterimol/B3: 4.02779
  Sterimol/B4: 5.66715  Sterimol/L: 20.2722 
 
 Surface and Volume Properties
  Accessible surface: 613.731  Positive charged surface: 386.601  Negative charged surface: 227.129  Volume: 322.875
  Hydrophobic surface: 545.996  Hydrophilic surface: 67.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.