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PUBCHEM-ZINC06186687

 MMsINC code: MMs03587785
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(NCC1CCCNC1)C(C)(C)C
InChI:   InChI=1/C11H22N2O/c1-11(2,3)10(14)13-8-9-5-4-6-12-7-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=15.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -0.77143  SlogP: 1.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919373  Sterimol/B1: 2.70496  Sterimol/B2: 2.94821  Sterimol/B3: 4.0059
  Sterimol/B4: 4.3606  Sterimol/L: 13.4385 
 
 Surface and Volume Properties
  Accessible surface: 437.332  Positive charged surface: 337.455  Negative charged surface: 99.8764  Volume: 220.5
  Hydrophobic surface: 327.585  Hydrophilic surface: 109.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03587786
PUBCHEM-ZINC06186687