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PUBCHEM-ZINC06392995

 MMsINC code: MMs03703995
Type: Neutral
Formula: C23H22N4O3
SMILES:   O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C23H22N4O3/c28-19(14-27-16-24-21-8-4-5-9-22(21)27)15-30-20-12-10-18(11-13-20)26-23(29)25-17-6-2-1-3-7-17/h1-13,16,19,28H,14-15H2,(H2,25,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.20794  SlogP: 4.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304941  Sterimol/B1: 2.5238  Sterimol/B2: 3.68197  Sterimol/B3: 4.17304
  Sterimol/B4: 7.28774  Sterimol/L: 22.9265 
 
 Surface and Volume Properties
  Accessible surface: 706.354  Positive charged surface: 432.552  Negative charged surface: 273.802  Volume: 385.125
  Hydrophobic surface: 583.765  Hydrophilic surface: 122.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.