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CHEMDIV-ZINC02615728

 MMsINC code: MMs00883660
Type: Neutral
Formula: C19H19ClN2O
SMILES:   Clc1cccc(Nc2cc(nc3c2cc(OCC)cc3)C)c1C
InChI:   InChI=1/C19H19ClN2O/c1-4-23-14-8-9-18-15(11-14)19(10-12(2)21-18)22-17-7-5-6-16(20)13(17)3/h5-11H,4H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=102.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.827 g/mol  logS: -5.17948  SlogP: 5.64734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618084  Sterimol/B1: 3.30504  Sterimol/B2: 3.75539  Sterimol/B3: 3.83675
  Sterimol/B4: 8.83145  Sterimol/L: 15.6828 
 
 Surface and Volume Properties
  Accessible surface: 581.73  Positive charged surface: 333.227  Negative charged surface: 244.224  Volume: 316.375
  Hydrophobic surface: 530.371  Hydrophilic surface: 51.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.