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ASINEX-ZINC00302109

 MMsINC code: MMs00114116
Type: Neutral
Formula: C14H18N2O2
SMILES:   O(C)c1ccc(cc1)C(O)c1n(C)c(nc1)CC
InChI:   InChI=1/C14H18N2O2/c1-4-13-15-9-12(16(13)2)14(17)10-5-7-11(18-3)8-6-10/h5-9,14,17H,4H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=48.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -1.81939  SlogP: 2.52747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122002  Sterimol/B1: 3.22011  Sterimol/B2: 4.09139  Sterimol/B3: 4.36648
  Sterimol/B4: 5.04631  Sterimol/L: 15.4997 
 
 Surface and Volume Properties
  Accessible surface: 479.12  Positive charged surface: 349.662  Negative charged surface: 129.458  Volume: 251.125
  Hydrophobic surface: 388.238  Hydrophilic surface: 90.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.