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ASINEX-ZINC00874151

 MMsINC code: MMs00203077
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1cc(cc(OC)c1O)\C=C(/C(=O)NCCc1c2c([nH]c1)cccc2)\C#N
InChI:   InChI=1/C21H18ClN3O3/c1-28-19-10-13(9-17(22)20(19)26)8-15(11-23)21(27)24-7-6-14-12-25-18-5-3-2-4-16(14)18/h2-5,8-10,12,25-26H,6-7H2,1H3,(H,24,27)/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -4.96578  SlogP: 3.80135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934511  Sterimol/B1: 2.5079  Sterimol/B2: 4.74689  Sterimol/B3: 5.68802
  Sterimol/B4: 7.24566  Sterimol/L: 17.428 
 
 Surface and Volume Properties
  Accessible surface: 667.212  Positive charged surface: 391.514  Negative charged surface: 271.118  Volume: 363.125
  Hydrophobic surface: 476.201  Hydrophilic surface: 191.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.