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PUBCHEM-ZINC06048147

 MMsINC code: MMs03513728
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OCC)cc3)C1c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C25H24N2O3/c1-3-29-20-14-8-17(9-15-20)22-16-23-21-6-4-5-7-24(21)30-25(27(23)26-22)18-10-12-19(28-2)13-11-18/h4-15,23,25H,3,16H2,1-2H3/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.63191  SlogP: 5.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693814  Sterimol/B1: 3.46914  Sterimol/B2: 4.44494  Sterimol/B3: 5.18965
  Sterimol/B4: 7.90173  Sterimol/L: 19.3547 
 
 Surface and Volume Properties
  Accessible surface: 697.968  Positive charged surface: 462.785  Negative charged surface: 235.183  Volume: 393.75
  Hydrophobic surface: 632.365  Hydrophilic surface: 65.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.