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IBS-ZINC05210034

 MMsINC code: MMs01931438
Type: Neutral
Formula: C24H19ClN2O2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCc2ccc(cc2)C=C)cc1O
InChI:   InChI=1/C24H19ClN2O2/c1-2-16-3-5-17(6-4-16)15-29-20-11-12-21(23(28)13-20)24-22(14-26-27-24)18-7-9-19(25)10-8-18/h2-14,28H,1,15H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=113.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.881 g/mol  logS: -7.92979  SlogP: 6.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479477  Sterimol/B1: 2.65838  Sterimol/B2: 4.36838  Sterimol/B3: 6.21053
  Sterimol/B4: 6.44863  Sterimol/L: 19.5824 
 
 Surface and Volume Properties
  Accessible surface: 694.656  Positive charged surface: 355.388  Negative charged surface: 339.267  Volume: 383.125
  Hydrophobic surface: 526.649  Hydrophilic surface: 168.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.