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PUBCHEM-ZINC05501096

 MMsINC code: MMs03288624
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(N1CCN(CC1)C)C(CC)(C)C
InChI:   InChI=1/C11H22N2O/c1-5-11(2,3)10(14)13-8-6-12(4)7-9-13/h5-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -0.83174  SlogP: 1.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116322  Sterimol/B1: 3.20777  Sterimol/B2: 3.42436  Sterimol/B3: 3.91165
  Sterimol/B4: 4.29997  Sterimol/L: 13.4295 
 
 Surface and Volume Properties
  Accessible surface: 416.032  Positive charged surface: 335.049  Negative charged surface: 80.9826  Volume: 217.875
  Hydrophobic surface: 336.57  Hydrophilic surface: 79.462
 
 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


MMs03288625
PUBCHEM-ZINC05501096