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PUBCHEM-ZINC04616875

 MMsINC code: MMs03142211
Type: Neutral
Formula: C25H24N2O4
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3OC)C1c1ccccc1OC)cccc2
InChI:   InChI=1/C25H24N2O4/c1-28-16-12-13-17(24(14-16)30-3)20-15-21-18-8-4-7-11-23(18)31-25(27(21)26-20)19-9-5-6-10-22(19)29-2/h4-14,21,25H,15H2,1-3H3/t21-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.35508  SlogP: 5.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128111  Sterimol/B1: 3.29776  Sterimol/B2: 5.45566  Sterimol/B3: 5.7813
  Sterimol/B4: 6.48704  Sterimol/L: 17.9769 
 
 Surface and Volume Properties
  Accessible surface: 680.223  Positive charged surface: 490.531  Negative charged surface: 189.692  Volume: 399.875
  Hydrophobic surface: 651.175  Hydrophilic surface: 29.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.