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CHEMBRIDGE-ZINC05013687

 MMsINC code: MMs00826489
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C1Nc2c(cccc2)C1(c1c2c([nH]c1)c(ccc2)CC)c1c2c([nH]c1)c(ccc2
)CC
InChI:   InChI=1/C28H25N3O/c1-3-17-9-7-11-19-22(15-29-25(17)19)28(21-13-5-6-14-24(21)31-27(28)32)23-16-30-26-18(4-2)10-8-12-20(23)26/h5-16,29-30H,3-4H2,1-2H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.98694  SlogP: 6.06044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118069  Sterimol/B1: 2.347  Sterimol/B2: 3.99331  Sterimol/B3: 4.66518
  Sterimol/B4: 11.4647  Sterimol/L: 16.6647 
 
 Surface and Volume Properties
  Accessible surface: 675.596  Positive charged surface: 408.79  Negative charged surface: 263.656  Volume: 416.75
  Hydrophobic surface: 519.457  Hydrophilic surface: 156.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.