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CHEMBLOCK-ZINC01067674

 MMsINC code: MMs00512877
Type: Neutral
Formula: C22H17ClN2O
SMILES:   Clc1ccc(cc1)Cn1nc(cc1-c1ccccc1O)-c1ccccc1
InChI:   InChI=1/C22H17ClN2O/c23-18-12-10-16(11-13-18)15-25-21(19-8-4-5-9-22(19)26)14-20(24-25)17-6-2-1-3-7-17/h1-14,26H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.844 g/mol  logS: -6.64553  SlogP: 5.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060396  Sterimol/B1: 3.15538  Sterimol/B2: 3.65653  Sterimol/B3: 3.66257
  Sterimol/B4: 11.3054  Sterimol/L: 15.0435 
 
 Surface and Volume Properties
  Accessible surface: 615.238  Positive charged surface: 300.05  Negative charged surface: 315.188  Volume: 345.875
  Hydrophobic surface: 559.286  Hydrophilic surface: 55.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.