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IBS-ZINC01876114

 MMsINC code: MMs01779520
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C)c1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccc(cc2)C=C)cc1O
InChI:   InChI=1/C25H22N2O3/c1-3-17-8-10-18(11-9-17)16-30-19-12-13-21(23(28)14-19)25-22(15-26-27-25)20-6-4-5-7-24(20)29-2/h3-15,28H,1,16H2,2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=133.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -7.24588  SlogP: 5.9463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885771  Sterimol/B1: 2.37297  Sterimol/B2: 4.29634  Sterimol/B3: 6.54319
  Sterimol/B4: 7.09079  Sterimol/L: 19.7732 
 
 Surface and Volume Properties
  Accessible surface: 694.229  Positive charged surface: 423.115  Negative charged surface: 271.114  Volume: 393.625
  Hydrophobic surface: 526.623  Hydrophilic surface: 167.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.