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PUBCHEM-ZINC06046502

 MMsINC code: MMs03512806
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(N1CCN(CC1)CC)C(C)(C)C
InChI:   InChI=1/C11H22N2O/c1-5-12-6-8-13(9-7-12)10(14)11(2,3)4/h5-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -0.64373  SlogP: 1.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119506  Sterimol/B1: 2.35103  Sterimol/B2: 3.35352  Sterimol/B3: 3.8635
  Sterimol/B4: 5.47693  Sterimol/L: 12.9866 
 
 Surface and Volume Properties
  Accessible surface: 420.777  Positive charged surface: 328.531  Negative charged surface: 92.2458  Volume: 218.125
  Hydrophobic surface: 325.5  Hydrophilic surface: 95.277
 
 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


MMs03512807
PUBCHEM-ZINC06046502