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CHEMDIV-ZINC04715971

 MMsINC code: MMs00944029
Type: Neutral
Formula: C25H24N2O4
SMILES:   O1c2c(cc(OC)cc2)C2N(N=C(C2)c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C25H24N2O4/c1-28-18-8-4-16(5-9-18)22-15-23-21-14-20(30-3)12-13-24(21)31-25(27(23)26-22)17-6-10-19(29-2)11-7-17/h4-14,23,25H,15H2,1-3H3/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.766 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: 0.0973678  Sterimol/B1: 2.23136  Sterimol/B2: 2.25593  Sterimol/B3: 6.03472
  Sterimol/B4: 12.7961  Sterimol/L: 18.0617 
 
 Surface and Volume Properties
  Accessible surface: 697.147  Positive charged surface: 502.778  Negative charged surface: 194.369  Volume: 401.125
  Hydrophobic surface: 641.067  Hydrophilic surface: 56.08
 
 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.