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TIMTEC-ZINC03947546

 MMsINC code: MMs03947634
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C1N2C(C3CC(CN(C3)CCC=C)C2)=CC=C1
InChI:   InChI=1/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=55.9457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -1.8049  SlogP: 1.7965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268267  Sterimol/B1: 3.69825  Sterimol/B2: 4.1517  Sterimol/B3: 4.52427
  Sterimol/B4: 5.65432  Sterimol/L: 12.0528 
 
 Surface and Volume Properties
  Accessible surface: 465.268  Positive charged surface: 324.295  Negative charged surface: 140.973  Volume: 252.375
  Hydrophobic surface: 376.386  Hydrophilic surface: 88.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03947635
TIMTEC-ZINC03947546