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ASINEX-ZINC00799830

 MMsINC code: MMs00169557
Type: Neutral
Formula: C22H18ClN3O2
SMILES:   Clc1ccc(NC(=O)C=2C(NC(=O)NC=2C)c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C22H18ClN3O2/c1-13-19(21(27)25-16-11-9-15(23)10-12-16)20(26-22(28)24-13)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,20H,1H3,(H,25,27)(H2,24,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.932 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: 0.220785  Sterimol/B1: 2.38046  Sterimol/B2: 3.85459  Sterimol/B3: 4.38165
  Sterimol/B4: 9.54921  Sterimol/L: 15.8097 
 
 Surface and Volume Properties
  Accessible surface: 583.976  Positive charged surface: 290.487  Negative charged surface: 288.201  Volume: 355
  Hydrophobic surface: 472.318  Hydrophilic surface: 111.658
 
 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.