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ENAMINE-ZINC00024947

 MMsINC code: MMs01221928
Type: Neutral
Formula: C13H20N2O2
SMILES:   OC(CN1CCN(CC1)c1ccccc1)CO
InChI:   InChI=1/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=135.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -0.95394  SlogP: 0.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540197  Sterimol/B1: 3.11121  Sterimol/B2: 3.51278  Sterimol/B3: 3.82218
  Sterimol/B4: 4.22346  Sterimol/L: 16.0677 
 
 Surface and Volume Properties
  Accessible surface: 477.239  Positive charged surface: 350.463  Negative charged surface: 126.776  Volume: 243.25
  Hydrophobic surface: 367.438  Hydrophilic surface: 109.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01221929
ENAMINE-ZINC00024947