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PUBCHEM-ZINC05886610

 MMsINC code: MMs03429275
Type: Neutral
Formula: C17H22N2O2
SMILES:   O=C1NC(C)=C(CC)C(C(O)Cc2cc(ccc2)C)=C1N
InChI:   InChI=1/C17H22N2O2/c1-4-13-11(3)19-17(21)16(18)15(13)14(20)9-12-7-5-6-10(2)8-12/h5-8,14,20H,4,9,18H2,1-3H3,(H,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=101.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.39592  SlogP: 1.92499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049901  Sterimol/B1: 2.48431  Sterimol/B2: 2.63237  Sterimol/B3: 3.6234
  Sterimol/B4: 7.71471  Sterimol/L: 14.9499 
 
 Surface and Volume Properties
  Accessible surface: 518.877  Positive charged surface: 312.458  Negative charged surface: 206.418  Volume: 290.375
  Hydrophobic surface: 370.032  Hydrophilic surface: 148.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.