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ASINEX-ZINC04719830

MMsINC code: MMs00365788

Type: Neutral
Formula: C24H18ClN3O2
SMILES:   Clc1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C24H18ClN3O2/c25-18-10-12-19(13-11-18)27-24(30)22(28-23(29)16-6-2-1-3-7-16)14-17-15-26-21-9-5-4-8-20(17)21/h1-15,26H,(H,27,30)(H,28,29)/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.88 g/mol  logS: -6.8909  SlogP: 5.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394094  Sterimol/B1: 2.53659  Sterimol/B2: 3.30557  Sterimol/B3: 3.94973
  Sterimol/B4: 11.4404  Sterimol/L: 18.7237 
 
 Surface and Volume Properties
  Accessible surface: 671.037  Positive charged surface: 312.02  Negative charged surface: 353.323  Volume: 386.125
  Hydrophobic surface: 577.249  Hydrophilic surface: 93.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.