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ASINEX-ZINC04140563

 MMsINC code: MMs00310174
Type: Neutral
Formula: C18H17ClN2
SMILES:   Clc1c2c(NC(C3C2C=CC3)c2ccncc2)c(cc1)C
InChI:   InChI=1/C18H17ClN2/c1-11-5-6-15(19)16-13-3-2-4-14(13)18(21-17(11)16)12-7-9-20-10-8-12/h2-3,5-10,13-14,18,21H,4H2,1H3/t13-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.801 g/mol  logS: -3.2572  SlogP: 4.96542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186559  Sterimol/B1: 2.09526  Sterimol/B2: 3.07587  Sterimol/B3: 4.63306
  Sterimol/B4: 7.97885  Sterimol/L: 13.3815 
 
 Surface and Volume Properties
  Accessible surface: 499.896  Positive charged surface: 310.538  Negative charged surface: 189.358  Volume: 286
  Hydrophobic surface: 447.388  Hydrophilic surface: 52.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.