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ASINEX-ZINC04983434

 MMsINC code: MMs00421909
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ncccc1-c1oc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC1CC1
InChI:   InChI=1/C22H18ClN3O3/c23-20-17(7-4-12-24-20)19-11-10-16(29-19)13-18(22(28)25-15-8-9-15)26-21(27)14-5-2-1-3-6-14/h1-7,10-13,15H,8-9H2,(H,25,28)(H,26,27)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -6.52939  SlogP: 4.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406421  Sterimol/B1: 3.38168  Sterimol/B2: 4.08361  Sterimol/B3: 5.79532
  Sterimol/B4: 5.99915  Sterimol/L: 18.7876 
 
 Surface and Volume Properties
  Accessible surface: 649.733  Positive charged surface: 360.546  Negative charged surface: 289.187  Volume: 374.375
  Hydrophobic surface: 539.418  Hydrophilic surface: 110.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.