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OTAVA-ZINC01785832

 MMsINC code: MMs02563279
Type: Neutral
Formula: C28H24ClN3O3
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)N2CCc3c(C2)cccc3)C(=O)N(CCc2ccccc2)C1
=O
InChI:   InChI=1/C28H24ClN3O3/c29-24-25(28(35)32(27(24)34)17-14-19-6-2-1-3-7-19)30-23-12-10-21(11-13-23)26(33)31-16-15-20-8-4-5-9-22(20)18-31/h1-13,30H,14-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.971 g/mol  logS: -7.00755  SlogP: 4.73414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767212  Sterimol/B1: 2.63555  Sterimol/B2: 4.84245  Sterimol/B3: 5.29362
  Sterimol/B4: 10.9221  Sterimol/L: 19.5009 
 
 Surface and Volume Properties
  Accessible surface: 781.478  Positive charged surface: 418.1  Negative charged surface: 363.378  Volume: 452.5
  Hydrophobic surface: 665.878  Hydrophilic surface: 115.6
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.