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NCID-ZINC05411376

 MMsINC code: MMs02460209
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)=72.1472 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: 0.241156  Sterimol/B1: 2.22061  Sterimol/B2: 3.29159  Sterimol/B3: 4.83278
  Sterimol/B4: 5.71261  Sterimol/L: 11.9959 
 
 Surface and Volume Properties
  Accessible surface: 408.452  Positive charged surface: 295.316  Negative charged surface: 113.136  Volume: 230.5
  Hydrophobic surface: 264.386  Hydrophilic surface: 144.066
 
 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


MMs02460210
NCID-ZINC05411376