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CHEMDIV-ZINC04970191

 MMsINC code: MMs00975627
Type: Neutral
Formula: C24H18ClN3O
SMILES:   Clc1cc2ncc3c(n(nc3-c3ccc(cc3)C)-c3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C24H18ClN3O/c1-15-3-5-16(6-4-15)23-21-14-26-22-13-17(25)7-12-20(22)24(21)28(27-23)18-8-10-19(29-2)11-9-18/h3-14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.881 g/mol  logS: -7.62778  SlogP: 6.21112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312299  Sterimol/B1: 2.81487  Sterimol/B2: 3.48864  Sterimol/B3: 4.37474
  Sterimol/B4: 9.53393  Sterimol/L: 17.7305 
 
 Surface and Volume Properties
  Accessible surface: 656.73  Positive charged surface: 361.505  Negative charged surface: 286.208  Volume: 376.125
  Hydrophobic surface: 609.821  Hydrophilic surface: 46.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.