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PUBCHEM-ZINC06909557

 MMsINC code: MMs03899895
Type: Neutral
Formula: C23H16ClN3O2
SMILES:   Clc1ccccc1C(=O)Nc1cc(ccc1)\C=C\c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C23H16ClN3O2/c24-19-10-3-1-8-17(19)22(28)25-16-7-5-6-15(14-16)12-13-21-26-20-11-4-2-9-18(20)23(29)27-21/h1-14H,(H,25,28)(H,26,27,29)/b13-12+

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Potential Energy
Epot(MMFF94)=102.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.853 g/mol  logS: -6.86711  SlogP: 5.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00788513  Sterimol/B1: 2.67036  Sterimol/B2: 3.72007  Sterimol/B3: 3.75154
  Sterimol/B4: 7.58115  Sterimol/L: 20.8683 
 
 Surface and Volume Properties
  Accessible surface: 672.596  Positive charged surface: 333.105  Negative charged surface: 334.084  Volume: 367.5
  Hydrophobic surface: 549.832  Hydrophilic surface: 122.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.