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PUBCHEM-ZINC00880262

 MMsINC code: MMs02740983
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C1Nc2c(C=C1CN(Cc1cccnc1)C(=O)Nc1ccccc1)cccc2C
InChI:   InChI=1/C24H22N4O2/c1-17-7-5-9-19-13-20(23(29)27-22(17)19)16-28(15-18-8-6-12-25-14-18)24(30)26-21-10-3-2-4-11-21/h2-14H,15-16H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -4.62667  SlogP: 4.72622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933924  Sterimol/B1: 2.70227  Sterimol/B2: 5.12226  Sterimol/B3: 5.67843
  Sterimol/B4: 7.52709  Sterimol/L: 15.5948 
 
 Surface and Volume Properties
  Accessible surface: 661.15  Positive charged surface: 413.373  Negative charged surface: 247.777  Volume: 388.125
  Hydrophobic surface: 571.825  Hydrophilic surface: 89.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.