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ENAMINE-ZINC03215166

 MMsINC code: MMs01309368
Type: Neutral
Formula: C24H20ClN3O2
SMILES:   Clc1cc(NC(=O)c2cn(nc2-c2ccc(cc2)C)-c2ccccc2)ccc1OC
InChI:   InChI=1/C24H20ClN3O2/c1-16-8-10-17(11-9-16)23-20(15-28(27-23)19-6-4-3-5-7-19)24(29)26-18-12-13-22(30-2)21(25)14-18/h3-15H,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.896 g/mol  logS: -7.16255  SlogP: 5.76202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244586  Sterimol/B1: 1.969  Sterimol/B2: 2.70269  Sterimol/B3: 4.19338
  Sterimol/B4: 13.2249  Sterimol/L: 19.0269 
 
 Surface and Volume Properties
  Accessible surface: 710.694  Positive charged surface: 382.053  Negative charged surface: 328.641  Volume: 391.5
  Hydrophobic surface: 652.838  Hydrophilic surface: 57.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.