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ASINEX-ZINC01329960

 MMsINC code: MMs00236942
Type: Neutral
Formula: C19H20ClN3O2
SMILES:   Clc1ccccc1CNC(=O)C1N(CCC1)C(=O)Nc1ccccc1
InChI:   InChI=1/C19H20ClN3O2/c20-16-10-5-4-7-14(16)13-21-18(24)17-11-6-12-23(17)19(25)22-15-8-2-1-3-9-15/h1-5,7-10,17H,6,11-13H2,(H,21,24)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.841 g/mol  logS: -4.54934  SlogP: 3.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442591  Sterimol/B1: 2.3854  Sterimol/B2: 3.12288  Sterimol/B3: 3.64349
  Sterimol/B4: 9.20535  Sterimol/L: 17.6543 
 
 Surface and Volume Properties
  Accessible surface: 620.099  Positive charged surface: 368.63  Negative charged surface: 251.469  Volume: 332.875
  Hydrophobic surface: 561.638  Hydrophilic surface: 58.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.