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PUBCHEM-ZINC01119308

 MMsINC code: MMs02773855
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C21H18N4O2/c1-15-9-11-17(12-10-15)20(26)25-21(22-14-18-8-5-13-27-18)23-19(24-25)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -7.10985  SlogP: 4.41352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224466  Sterimol/B1: 3.06511  Sterimol/B2: 3.11464  Sterimol/B3: 3.38116
  Sterimol/B4: 11.5691  Sterimol/L: 16.4729 
 
 Surface and Volume Properties
  Accessible surface: 643.312  Positive charged surface: 351.5  Negative charged surface: 291.812  Volume: 344.375
  Hydrophobic surface: 553.996  Hydrophilic surface: 89.316
 
 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.