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PUBCHEM-ZINC05834851

 MMsINC code: MMs03407464
Type: Neutral
Formula: C24H19N3O2
SMILES:   O=C1NC(=O)c2c1c1c3c(n(c1c1[nH]c4c(c12)cccc4)CC(C)C)cccc3
InChI:   InChI=1/C24H19N3O2/c1-12(2)11-27-16-10-6-4-8-14(16)18-20-19(23(28)26-24(20)29)17-13-7-3-5-9-15(13)25-21(17)22(18)27/h3-10,12,25H,11H2,1-2H3,(H,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -6.93864  SlogP: 5.235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048801  Sterimol/B1: 2.43977  Sterimol/B2: 3.82696  Sterimol/B3: 4.2233
  Sterimol/B4: 9.20504  Sterimol/L: 15.6009 
 
 Surface and Volume Properties
  Accessible surface: 587.052  Positive charged surface: 324.751  Negative charged surface: 240.028  Volume: 357.25
  Hydrophobic surface: 432.818  Hydrophilic surface: 154.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.