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PUBCHEM-ZINC05745593

 MMsINC code: MMs03368968
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(cc3)C)C1c1ccc(OC)cc1OC)cccc2
InChI:   InChI=1/C25H24N2O3/c1-16-8-10-17(11-9-16)21-15-22-19-6-4-5-7-23(19)30-25(27(22)26-21)20-13-12-18(28-2)14-24(20)29-3/h4-14,22,25H,15H2,1-3H3/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.77862  SlogP: 5.44552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782522  Sterimol/B1: 3.72131  Sterimol/B2: 3.96962  Sterimol/B3: 4.55494
  Sterimol/B4: 8.10301  Sterimol/L: 18.7125 
 
 Surface and Volume Properties
  Accessible surface: 672.243  Positive charged surface: 455.318  Negative charged surface: 216.926  Volume: 395.625
  Hydrophobic surface: 640.6  Hydrophilic surface: 31.643
 
 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.