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OTAVA-ZINC05549189

 MMsINC code: MMs02599797
Type: Neutral
Formula: C24H14ClN3O
SMILES:   Clc1ccc(cc1)C=1Oc2c(cccc2)/C(/C=1)=C(\C#N)/c1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C24H14ClN3O/c25-16-11-9-15(10-12-16)23-13-18(17-5-1-4-8-22(17)29-23)19(14-26)24-27-20-6-2-3-7-21(20)28-24/h1-13H,(H,27,28)/b19-18-

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Potential Energy
Epot(MMFF94)=150.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.849 g/mol  logS: -7.87322  SlogP: 6.08418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381655  Sterimol/B1: 3.05508  Sterimol/B2: 3.50547  Sterimol/B3: 4.63372
  Sterimol/B4: 8.51681  Sterimol/L: 19.492 
 
 Surface and Volume Properties
  Accessible surface: 638.503  Positive charged surface: 293.984  Negative charged surface: 344.519  Volume: 361.625
  Hydrophobic surface: 533.776  Hydrophilic surface: 104.727
 
 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.