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NCID-ZINC01557093

 MMsINC code: MMs02220357
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+/m0/s1

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Potential Energy
Epot(MMFF94)=81.4736 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: 0.196209  Sterimol/B1: 2.17589  Sterimol/B2: 3.42625  Sterimol/B3: 4.7977
  Sterimol/B4: 5.68969  Sterimol/L: 12.0832 
 
 Surface and Volume Properties
  Accessible surface: 410.02  Positive charged surface: 293.51  Negative charged surface: 116.51  Volume: 227.75
  Hydrophobic surface: 266.732  Hydrophilic surface: 143.288
 
 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


MMs02220358
NCID-ZINC01557093