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OTAVA-ZINC00960001

 MMsINC code: MMs02558596
Type: Neutral
Formula: C27H24ClN3O3
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)Nc2ccccc2CC)C(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C27H24ClN3O3/c1-2-19-10-6-7-11-22(19)30-25(32)20-12-14-21(15-13-20)29-24-23(28)26(33)31(27(24)34)17-16-18-8-4-3-5-9-18/h3-15,29H,2,16-17H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.96 g/mol  logS: -7.66132  SlogP: 5.08394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396475  Sterimol/B1: 2.6696  Sterimol/B2: 5.3151  Sterimol/B3: 5.37294
  Sterimol/B4: 6.51138  Sterimol/L: 22.0634 
 
 Surface and Volume Properties
  Accessible surface: 779.376  Positive charged surface: 404.017  Negative charged surface: 375.36  Volume: 446.625
  Hydrophobic surface: 653.277  Hydrophilic surface: 126.099
 
 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.