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CHEMBLOCK-ZINC01421436

 MMsINC code: MMs00518659
Type: Neutral
Formula: C25H17ClN2O2
SMILES:   Clc1cc(cc(OC)c1O)-c1nc2c(c3c(cc2)cccc3)c(c1)-c1cccnc1
InChI:   InChI=1/C25H17ClN2O2/c1-30-23-12-17(11-20(26)25(23)29)22-13-19(16-6-4-10-27-14-16)24-18-7-3-2-5-15(18)8-9-21(24)28-22/h2-14,29H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.876 g/mol  logS: -7.83744  SlogP: 6.4846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274795  Sterimol/B1: 3.46652  Sterimol/B2: 3.69956  Sterimol/B3: 3.72216
  Sterimol/B4: 8.33981  Sterimol/L: 16.2011 
 
 Surface and Volume Properties
  Accessible surface: 647.279  Positive charged surface: 374.339  Negative charged surface: 250.6  Volume: 376.875
  Hydrophobic surface: 560.861  Hydrophilic surface: 86.418
 
 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.