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ASINEX-ZINC00862491

 MMsINC code: MMs00197958
Type: Neutral
Formula: C22H18ClN3O2
SMILES:   Clc1ccccc1NC(=O)C=1C(NC(=O)NC=1C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H18ClN3O2/c1-13-19(21(27)25-18-12-5-4-11-17(18)23)20(26-22(28)24-13)16-10-6-8-14-7-2-3-9-15(14)16/h2-12,20H,1H3,(H,25,27)(H2,24,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.858 g/mol  logS: -6.71799  SlogP: 4.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193973  Sterimol/B1: 2.42388  Sterimol/B2: 4.49937  Sterimol/B3: 4.6523
  Sterimol/B4: 9.16086  Sterimol/L: 13.821 
 
 Surface and Volume Properties
  Accessible surface: 600.654  Positive charged surface: 303.83  Negative charged surface: 291.699  Volume: 354.5
  Hydrophobic surface: 501.146  Hydrophilic surface: 99.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.