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CHEMBRIDGE-ZINC02867841

 MMsINC code: MMs00729822
Type: Neutral
Formula: C25H19ClN2O3
SMILES:   Clc1cc2c(nc(-c3ccccc3)c(C)c2C(=O)Nc2cc3OCCOc3cc2)cc1
InChI:   InChI=1/C25H19ClN2O3/c1-15-23(25(29)27-18-8-10-21-22(14-18)31-12-11-30-21)19-13-17(26)7-9-20(19)28-24(15)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.891 g/mol  logS: -7.48295  SlogP: 5.88712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566442  Sterimol/B1: 3.56848  Sterimol/B2: 3.73743  Sterimol/B3: 4.1266
  Sterimol/B4: 9.5939  Sterimol/L: 18.4358 
 
 Surface and Volume Properties
  Accessible surface: 685.54  Positive charged surface: 375.461  Negative charged surface: 303.296  Volume: 392.625
  Hydrophobic surface: 616.04  Hydrophilic surface: 69.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.