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SIAL-ZINC02160104

 MMsINC code: MMs03913909
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(N)C1CCN(CC1)CCC(C)C
InChI:   InChI=1/C11H22N2O/c1-9(2)3-6-13-7-4-10(5-8-13)11(12)14/h9-10H,3-8H2,1-2H3,(H2,12,14)

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Potential Energy
Epot(MMFF94)=12.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -1.63527  SlogP: 1.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854486  Sterimol/B1: 2.52043  Sterimol/B2: 2.56384  Sterimol/B3: 4.16581
  Sterimol/B4: 4.97668  Sterimol/L: 14.221 
 
 Surface and Volume Properties
  Accessible surface: 438.991  Positive charged surface: 345.716  Negative charged surface: 93.2747  Volume: 217.5
  Hydrophobic surface: 298.346  Hydrophilic surface: 140.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03913910
SIAL-ZINC02160104