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NCID-ZINC05069191

 MMsINC code: MMs02436929
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NC1NC(CCC1)C)C
InChI:   InChI=1/C8H16N2O/c1-6-4-3-5-8(9-6)10-7(2)11/h6,8-9H,3-5H2,1-2H3,(H,10,11)/t6-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.4995  SlogP: 0.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216786  Sterimol/B1: 2.36286  Sterimol/B2: 3.21313  Sterimol/B3: 3.33439
  Sterimol/B4: 6.04841  Sterimol/L: 10.311 
 
 Surface and Volume Properties
  Accessible surface: 365.249  Positive charged surface: 262.021  Negative charged surface: 103.227  Volume: 168.625
  Hydrophobic surface: 279.206  Hydrophilic surface: 86.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.