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PUBCHEM-ZINC05762837

 MMsINC code: MMs03376199
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C(N1CCCC1)c1cccnc1NC1CCCCC1
InChI:   InChI=1/C16H23N3O/c20-16(19-11-4-5-12-19)14-9-6-10-17-15(14)18-13-7-2-1-3-8-13/h6,9-10,13H,1-5,7-8,11-12H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.29812  SlogP: 3.0622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698952  Sterimol/B1: 2.41568  Sterimol/B2: 3.31477  Sterimol/B3: 3.47556
  Sterimol/B4: 7.47286  Sterimol/L: 15.09 
 
 Surface and Volume Properties
  Accessible surface: 522.278  Positive charged surface: 414.725  Negative charged surface: 107.553  Volume: 283.125
  Hydrophobic surface: 481.422  Hydrophilic surface: 40.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.