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PUBCHEM-ZINC04649925

 MMsINC code: MMs03146166
Type: Neutral
Formula: C17H22N2O
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(CCC2C(C)C)C
InChI:   InChI=1/C17H22N2O/c1-10(2)12-9-8-11(3)15-16(12)18-19-17(15)13-6-4-5-7-14(13)20/h4-7,10-12,20H,8-9H2,1-3H3,(H,18,19)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=79.2892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -4.69039  SlogP: 4.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119763  Sterimol/B1: 2.52552  Sterimol/B2: 2.61625  Sterimol/B3: 4.68969
  Sterimol/B4: 6.1964  Sterimol/L: 14.815 
 
 Surface and Volume Properties
  Accessible surface: 491.965  Positive charged surface: 331.975  Negative charged surface: 159.989  Volume: 279.625
  Hydrophobic surface: 349.491  Hydrophilic surface: 142.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.