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COMGENEX-ZINC04156268

 MMsINC code: MMs01129530
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C(NC(C)C)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C20H23N3O/c1-14(2)22-19(24)12-17(16-9-5-4-6-10-16)18-13-21-20-15(3)8-7-11-23(18)20/h4-11,13-14,17H,12H2,1-3H3,(H,22,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.17199  SlogP: 3.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122195  Sterimol/B1: 3.00514  Sterimol/B2: 3.38578  Sterimol/B3: 5.66219
  Sterimol/B4: 7.85427  Sterimol/L: 16.5188 
 
 Surface and Volume Properties
  Accessible surface: 598.084  Positive charged surface: 387.154  Negative charged surface: 210.93  Volume: 334.25
  Hydrophobic surface: 511.608  Hydrophilic surface: 86.476
 
 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.