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PUBCHEM-ZINC01578721

 MMsINC code: MMs02815150
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C1N(CC(C)C)C(=Nc2ncn(c12)-c1ccccc1)C
InChI:   InChI=1/C16H18N4O/c1-11(2)9-19-12(3)18-15-14(16(19)21)20(10-17-15)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -3.60984  SlogP: 3.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948895  Sterimol/B1: 3.02757  Sterimol/B2: 3.36834  Sterimol/B3: 3.87119
  Sterimol/B4: 6.53145  Sterimol/L: 13.4514 
 
 Surface and Volume Properties
  Accessible surface: 506.915  Positive charged surface: 326.94  Negative charged surface: 179.975  Volume: 281.375
  Hydrophobic surface: 401.383  Hydrophilic surface: 105.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.