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OTAVA-ZINC00960041

 MMsINC code: MMs02558630
Type: Neutral
Formula: C26H22ClN3O3
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)Nc2ccccc2CC)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C26H22ClN3O3/c1-2-18-10-6-7-11-21(18)29-24(31)19-12-14-20(15-13-19)28-23-22(27)25(32)30(26(23)33)16-17-8-4-3-5-9-17/h3-15,28H,2,16H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.933 g/mol  logS: -7.59985  SlogP: 5.30787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0594073  Sterimol/B1: 2.41731  Sterimol/B2: 4.56651  Sterimol/B3: 6.12214
  Sterimol/B4: 7.24885  Sterimol/L: 21.5338 
 
 Surface and Volume Properties
  Accessible surface: 745.412  Positive charged surface: 386.373  Negative charged surface: 359.039  Volume: 425.875
  Hydrophobic surface: 616.615  Hydrophilic surface: 128.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.