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PUBCHEM-ZINC02850652

 MMsINC code: MMs02938015
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(NC(=O)CCc2ccccc2)cc1
InChI:   InChI=1/C23H19N3O2/c27-21(16-11-17-7-3-1-4-8-17)24-20-14-12-19(13-15-20)23-26-25-22(28-23)18-9-5-2-6-10-18/h1-10,12-15H,11,16H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=93.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -7.95095  SlogP: 4.97487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139904  Sterimol/B1: 3.20548  Sterimol/B2: 3.59392  Sterimol/B3: 4.18472
  Sterimol/B4: 5.83953  Sterimol/L: 23.3449 
 
 Surface and Volume Properties
  Accessible surface: 682.906  Positive charged surface: 378.329  Negative charged surface: 304.577  Volume: 361.875
  Hydrophobic surface: 576.182  Hydrophilic surface: 106.724
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.