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CHEMBRIDGE-ZINC02863800

 MMsINC code: MMs00728916
Type: Neutral
Formula: C24H19ClN2O3
SMILES:   Clc1cc(ccc1OC)C1NC(=O)NC(=C1C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19ClN2O3/c1-30-19-13-12-17(14-18(19)25)22-20(23(28)16-10-6-3-7-11-16)21(26-24(29)27-22)15-8-4-2-5-9-15/h2-14,22H,1H3,(H2,26,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.88 g/mol  logS: -6.75385  SlogP: 5.0922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241734  Sterimol/B1: 2.53347  Sterimol/B2: 5.71295  Sterimol/B3: 6.75729
  Sterimol/B4: 7.25521  Sterimol/L: 15.6724 
 
 Surface and Volume Properties
  Accessible surface: 654.064  Positive charged surface: 355.859  Negative charged surface: 298.205  Volume: 382.875
  Hydrophobic surface: 543.738  Hydrophilic surface: 110.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.