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NCID-ZINC05411377

 MMsINC code: MMs02460211
Type: Neutral
Formula: C12H22N2O2
SMILES:   O=C1NCCN2C(C1)(CCC2C(O)(C)C)C
InChI:   InChI=1/C12H22N2O2/c1-11(2,16)9-4-5-12(3)8-10(15)13-6-7-14(9)12/h9,16H,4-8H2,1-3H3,(H,13,15)/t9-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=249.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -1.02323  SlogP: 0.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279791  Sterimol/B1: 2.24615  Sterimol/B2: 3.65554  Sterimol/B3: 4.69503
  Sterimol/B4: 5.16417  Sterimol/L: 10.96 
 
 Surface and Volume Properties
  Accessible surface: 396.438  Positive charged surface: 289.896  Negative charged surface: 106.542  Volume: 221.5
  Hydrophobic surface: 264.046  Hydrophilic surface: 132.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02460212
NCID-ZINC05411377