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ENAMINE-ZINC03244552

MMsINC code: MMs01326818

Type: Neutral
Formula: C21H15ClN2O2
SMILES:   Clc1cccc(NC(=O)c2cc(nc3c2cccc3)-c2occc2)c1C
InChI:   InChI=1/C21H15ClN2O2/c1-13-16(22)7-4-9-17(13)24-21(25)15-12-19(20-10-5-11-26-20)23-18-8-3-2-6-14(15)18/h2-12H,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.816 g/mol  logS: -6.8008  SlogP: 5.70892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177345  Sterimol/B1: 2.27223  Sterimol/B2: 3.49634  Sterimol/B3: 4.26549
  Sterimol/B4: 9.12684  Sterimol/L: 15.4865 
 
 Surface and Volume Properties
  Accessible surface: 602.998  Positive charged surface: 286.528  Negative charged surface: 311.36  Volume: 331.75
  Hydrophobic surface: 553.946  Hydrophilic surface: 49.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.