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PUBCHEM-ZINC05116303

 MMsINC code: MMs03204062
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(n1ccnc1)C(Cc1cc(ccc1)C)C(C)(C)C
InChI:   InChI=1/C17H22N2O/c1-13-6-5-7-14(10-13)11-15(17(2,3)4)16(20)19-9-8-18-12-19/h5-10,12,15H,11H2,1-4H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=87.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -4.20306  SlogP: 3.73669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242162  Sterimol/B1: 2.36607  Sterimol/B2: 4.20059  Sterimol/B3: 5.55654
  Sterimol/B4: 6.88991  Sterimol/L: 12.3103 
 
 Surface and Volume Properties
  Accessible surface: 506.202  Positive charged surface: 326.506  Negative charged surface: 179.696  Volume: 284.875
  Hydrophobic surface: 412.379  Hydrophilic surface: 93.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.