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CHEMBRIDGE-ZINC04759429

 MMsINC code: MMs00786127
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C1Nc2c(cccc2)C1(c1c2c(n(c1)CC)cccc2)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C28H25N3O/c1-3-30-17-22(19-11-5-9-15-25(19)30)28(21-13-7-8-14-24(21)29-27(28)32)23-18-31(4-2)26-16-10-6-12-20(23)26/h5-18H,3-4H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.078  SlogP: 6.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293671  Sterimol/B1: 1.969  Sterimol/B2: 2.47079  Sterimol/B3: 7.52127
  Sterimol/B4: 10.4559  Sterimol/L: 14.9953 
 
 Surface and Volume Properties
  Accessible surface: 673.481  Positive charged surface: 415.625  Negative charged surface: 254.215  Volume: 420.75
  Hydrophobic surface: 568.401  Hydrophilic surface: 105.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.