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CHEMBRIDGE-ZINC01158123

 MMsINC code: MMs00674930
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(Cc1ccccc1)c1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1C
InChI:   InChI=1/C25H24N2O3/c1-16-22(30-15-18-7-5-4-6-8-18)14-13-21(25(16)28)24-23(17(2)26-27-24)19-9-11-20(29-3)12-10-19/h4-14,28H,15H2,1-3H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.62305  SlogP: 5.92014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864952  Sterimol/B1: 2.4278  Sterimol/B2: 2.49682  Sterimol/B3: 5.56625
  Sterimol/B4: 10.3558  Sterimol/L: 18.449 
 
 Surface and Volume Properties
  Accessible surface: 707.311  Positive charged surface: 467.59  Negative charged surface: 239.72  Volume: 396.875
  Hydrophobic surface: 596.601  Hydrophilic surface: 110.71
 
 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.