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PUBCHEM-ZINC05530303

 MMsINC code: MMs03299614
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C1N(CCC1)CN(C)C
InChI:   InChI=1/C7H14N2O/c1-8(2)6-9-5-3-4-7(9)10/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.63618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: 0.50696  SlogP: 0.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137578  Sterimol/B1: 2.43067  Sterimol/B2: 2.70756  Sterimol/B3: 3.64435
  Sterimol/B4: 4.71099  Sterimol/L: 10.1089 
 
 Surface and Volume Properties
  Accessible surface: 342.328  Positive charged surface: 294.168  Negative charged surface: 48.1606  Volume: 154
  Hydrophobic surface: 301.433  Hydrophilic surface: 40.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.