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CHEMDIV-ZINC06785115

MMsINC code: MMs01023124

Type: Neutral
Formula: C21H18ClN3O
SMILES:   Clc1ccc(cc1)C1NC(CC(=N1)c1ccccc1O)c1ncccc1
InChI:   InChI=1/C21H18ClN3O/c22-15-10-8-14(9-11-15)21-24-18(16-5-1-2-7-20(16)26)13-19(25-21)17-6-3-4-12-23-17/h1-12,19,21,25-26H,13H2/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.848 g/mol  logS: -4.26591  SlogP: 4.8541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124194  Sterimol/B1: 2.40949  Sterimol/B2: 3.5122  Sterimol/B3: 4.7866
  Sterimol/B4: 10.5379  Sterimol/L: 14.5857 
 
 Surface and Volume Properties
  Accessible surface: 599.013  Positive charged surface: 325.486  Negative charged surface: 273.527  Volume: 341.125
  Hydrophobic surface: 540.999  Hydrophilic surface: 58.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.