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IBS-ZINC02337922

 MMsINC code: MMs01836389
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(CCN1C(=Nc2c(cccc2)C1=O)c1ccc(OC)cc1)c1ccccc1CC
InChI:   InChI=1/C25H24N2O3/c1-3-18-8-4-7-11-23(18)30-17-16-27-24(19-12-14-20(29-2)15-13-19)26-22-10-6-5-9-21(22)25(27)28/h4-15H,3,16-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.42415  SlogP: 4.87067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281036  Sterimol/B1: 2.62383  Sterimol/B2: 6.37194  Sterimol/B3: 6.41853
  Sterimol/B4: 7.26397  Sterimol/L: 16.055 
 
 Surface and Volume Properties
  Accessible surface: 644.043  Positive charged surface: 413.757  Negative charged surface: 230.287  Volume: 394
  Hydrophobic surface: 580.957  Hydrophilic surface: 63.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.