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PUBCHEM-ZINC06161371

 MMsINC code: MMs03572677
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nccc1C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]cnc1
InChI:   InChI=1/C21H18N4O2/c26-21(20-10-11-24-27-20)25(14-19-12-22-15-23-19)13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,15H,13-14H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -4.94361  SlogP: 4.4401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683905  Sterimol/B1: 2.9887  Sterimol/B2: 4.67481  Sterimol/B3: 5.61271
  Sterimol/B4: 5.6257  Sterimol/L: 17.2109 
 
 Surface and Volume Properties
  Accessible surface: 602.641  Positive charged surface: 364.898  Negative charged surface: 226.672  Volume: 340.75
  Hydrophobic surface: 502.58  Hydrophilic surface: 100.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.