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PUBCHEM-ZINC04660210

 MMsINC code: MMs03148833
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C1N(c2c(cccc2)C1(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2)C
C
InChI:   InChI=1/C28H25N3O/c1-4-31-24-16-10-7-13-21(24)28(27(31)32,25-17(2)29-22-14-8-5-11-19(22)25)26-18(3)30-23-15-9-6-12-20(23)26/h5-16,29-30H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.48356  SlogP: 5.96694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363558  Sterimol/B1: 2.46358  Sterimol/B2: 5.02051  Sterimol/B3: 6.32619
  Sterimol/B4: 7.68058  Sterimol/L: 13.5746 
 
 Surface and Volume Properties
  Accessible surface: 620.942  Positive charged surface: 382.594  Negative charged surface: 236.668  Volume: 409.625
  Hydrophobic surface: 533.831  Hydrophilic surface: 87.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.