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OTAVA-ZINC01992986

 MMsINC code: MMs02579122
Type: Neutral
Formula: C25H20ClNO3
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N\c2cc(ccc2)C(=O)C)/C=1
InChI:   InChI=1/C25H20ClNO3/c1-3-29-21-11-12-24-22(14-21)23(27-20-6-4-5-18(13-20)16(2)28)15-25(30-24)17-7-9-19(26)10-8-17/h4-15H,3H2,1-2H3/b27-23+

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Potential Energy
Epot(MMFF94)=126.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.892 g/mol  logS: -7.89127  SlogP: 6.4956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297682  Sterimol/B1: 3.34766  Sterimol/B2: 3.45187  Sterimol/B3: 4.25291
  Sterimol/B4: 11.2035  Sterimol/L: 17.3347 
 
 Surface and Volume Properties
  Accessible surface: 695.733  Positive charged surface: 373.084  Negative charged surface: 322.649  Volume: 391.5
  Hydrophobic surface: 614.126  Hydrophilic surface: 81.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.