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PUBCHEM-ZINC06048155

 MMsINC code: MMs03513732
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OCC)cc3)C1c1ccccc1OC)cccc2
InChI:   InChI=1/C25H24N2O3/c1-3-29-18-14-12-17(13-15-18)21-16-22-19-8-4-7-11-24(19)30-25(27(22)26-21)20-9-5-6-10-23(20)28-2/h4-15,22,25H,3,16H2,1-2H3/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.522 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: 0.0661223  Sterimol/B1: 3.48348  Sterimol/B2: 4.01789  Sterimol/B3: 5.80525
  Sterimol/B4: 6.64154  Sterimol/L: 19.133 
 
 Surface and Volume Properties
  Accessible surface: 682.068  Positive charged surface: 449.675  Negative charged surface: 232.393  Volume: 394.5
  Hydrophobic surface: 629.369  Hydrophilic surface: 52.699
 
 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.