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NCID-ZINC01696331

 MMsINC code: MMs02327111
Type: Neutral
Formula: C13H22N4O2
SMILES:   O=C1N(C)C(=O)N(CC(C)=C)C(N)=C1NCCCC
InChI:   InChI=1/C13H22N4O2/c1-5-6-7-15-10-11(14)17(8-9(2)3)13(19)16(4)12(10)18/h15H,2,5-8,14H2,1,3-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.345 g/mol  logS: -1.63706  SlogP: 0.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529061  Sterimol/B1: 3.06493  Sterimol/B2: 3.40605  Sterimol/B3: 3.72146
  Sterimol/B4: 6.44402  Sterimol/L: 15.753 
 
 Surface and Volume Properties
  Accessible surface: 516.201  Positive charged surface: 394.843  Negative charged surface: 121.358  Volume: 268.375
  Hydrophobic surface: 350.743  Hydrophilic surface: 165.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.