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PUBCHEM-ZINC06529615

 MMsINC code: MMs03785167
Type: Neutral
Formula: C24H23N3O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1c2CCCCCc2nc(N)c1C#N
InChI:   InChI=1/C24H23N3O/c25-15-21-23(20-9-5-2-6-10-22(20)27-24(21)26)18-11-13-19(14-12-18)28-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5-6,9-10,16H2,(H2,26,27)

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Potential Energy
Epot(MMFF94)=112.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -6.3585  SlogP: 5.31672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403069  Sterimol/B1: 3.39236  Sterimol/B2: 3.58972  Sterimol/B3: 4.86434
  Sterimol/B4: 6.87649  Sterimol/L: 18.6207 
 
 Surface and Volume Properties
  Accessible surface: 661.182  Positive charged surface: 411.292  Negative charged surface: 248.574  Volume: 370.25
  Hydrophobic surface: 515.333  Hydrophilic surface: 145.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.