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PUBCHEM-ZINC05899694

 MMsINC code: MMs03435343
Type: Neutral
Formula: C21H22N6O2
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC(=O)NC1CCCC1)c1ccccc1
InChI:   InChI=1/C21H22N6O2/c28-19(22-16-10-4-5-11-16)14-27-25-20(24-26-27)17-12-6-7-13-18(17)23-21(29)15-8-2-1-3-9-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2,(H,22,28)(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.447 g/mol  logS: -5.01361  SlogP: 2.9176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294912  Sterimol/B1: 2.50429  Sterimol/B2: 3.28395  Sterimol/B3: 4.11378
  Sterimol/B4: 10.769  Sterimol/L: 19.6413 
 
 Surface and Volume Properties
  Accessible surface: 682.014  Positive charged surface: 415.195  Negative charged surface: 266.819  Volume: 369.625
  Hydrophobic surface: 566.561  Hydrophilic surface: 115.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.