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PUBCHEM-ZINC02019062

 MMsINC code: MMs02854709
Type: Neutral
Formula: C15H18N2O2
SMILES:   o1nc(cc1C(N1CCOCC1)C)-c1ccccc1
InChI:   InChI=1/C15H18N2O2/c1-12(17-7-9-18-10-8-17)15-11-14(16-19-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.06947  SlogP: 2.8303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700833  Sterimol/B1: 2.25987  Sterimol/B2: 2.51648  Sterimol/B3: 4.3374
  Sterimol/B4: 6.81154  Sterimol/L: 16.0542 
 
 Surface and Volume Properties
  Accessible surface: 497.273  Positive charged surface: 336.986  Negative charged surface: 160.286  Volume: 259.125
  Hydrophobic surface: 436.013  Hydrophilic surface: 61.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02854710
PUBCHEM-ZINC02019062