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ASINEX-ZINC00354416

 MMsINC code: MMs00123271
Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN(C(=O)C)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C18H17ClN2O2/c1-12(22)21-18(14-5-9-16(23-2)10-6-14)11-17(20-21)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=88.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -4.55375  SlogP: 4.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15595  Sterimol/B1: 2.48733  Sterimol/B2: 3.05907  Sterimol/B3: 5.11132
  Sterimol/B4: 8.53617  Sterimol/L: 16.8115 
 
 Surface and Volume Properties
  Accessible surface: 578.64  Positive charged surface: 332.479  Negative charged surface: 246.162  Volume: 309.625
  Hydrophobic surface: 525.553  Hydrophilic surface: 53.087
 
 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.