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CHEMBRIDGE-ZINC04534938

 MMsINC code: MMs00770803
Type: Neutral
Formula: C23H21ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN(C(C1)c1cc(OC)c(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H21ClN2O2/c1-27-22-13-10-17(14-23(22)28-2)21-15-20(16-8-11-18(24)12-9-16)25-26(21)19-6-4-3-5-7-19/h3-14,21H,15H2,1-2H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.886 g/mol  logS: -6.015  SlogP: 5.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211238  Sterimol/B1: 1.969  Sterimol/B2: 2.90237  Sterimol/B3: 7.55498
  Sterimol/B4: 9.03478  Sterimol/L: 16.5422 
 
 Surface and Volume Properties
  Accessible surface: 669.315  Positive charged surface: 413.099  Negative charged surface: 256.217  Volume: 378.375
  Hydrophobic surface: 640.038  Hydrophilic surface: 29.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.