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PUBCHEM-ZINC05203857

 MMsINC code: MMs03223730
Type: Neutral
Formula: C18H22N4O
SMILES:   O=C(N\N=C\C(=C/c1ccccc1)\C)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C18H22N4O/c1-13(11-16-7-5-4-6-8-16)12-19-22-18(23)10-9-17-14(2)20-21-15(17)3/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)(H,22,23)/b13-11+,19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -3.06713  SlogP: 3.16461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352365  Sterimol/B1: 2.07444  Sterimol/B2: 3.03306  Sterimol/B3: 3.7609
  Sterimol/B4: 6.98301  Sterimol/L: 19.9154 
 
 Surface and Volume Properties
  Accessible surface: 621.254  Positive charged surface: 390.774  Negative charged surface: 230.481  Volume: 322
  Hydrophobic surface: 475.266  Hydrophilic surface: 145.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.