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CHEMDIV-ZINC06721631

 MMsINC code: MMs01001261
Type: Neutral
Formula: C22H17ClN2O3
SMILES:   Clc1cc2C3N(N=C(C3)c3ccccc3O)C(Oc2cc1)c1ccc(O)cc1
InChI:   InChI=1/C22H17ClN2O3/c23-14-7-10-21-17(11-14)19-12-18(16-3-1-2-4-20(16)27)24-25(19)22(28-21)13-5-8-15(26)9-6-13/h1-11,19,22,26-27H,12H2/t19-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=121.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.842 g/mol  logS: -5.21433  SlogP: 5.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112901  Sterimol/B1: 2.70605  Sterimol/B2: 4.57715  Sterimol/B3: 5.5444
  Sterimol/B4: 7.293  Sterimol/L: 15.9972 
 
 Surface and Volume Properties
  Accessible surface: 624.914  Positive charged surface: 339.066  Negative charged surface: 285.848  Volume: 354.875
  Hydrophobic surface: 513.495  Hydrophilic surface: 111.419
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.