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PUBCHEM-ZINC05967097

 MMsINC code: MMs03466899
Type: Ionized
Formula: C15H21N2O+
SMILES:   O=C1N2C(C3CC(C2)C([NH+](C3)C)CC=C)=CC=C1
InChI:   InChI=1/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/p+1/t11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=50.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -1.78051  SlogP: 0.3778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249597  Sterimol/B1: 2.12679  Sterimol/B2: 2.31122  Sterimol/B3: 5.91579
  Sterimol/B4: 7.04003  Sterimol/L: 13.3766 
 
 Surface and Volume Properties
  Accessible surface: 459.017  Positive charged surface: 321.761  Negative charged surface: 137.256  Volume: 257.25
  Hydrophobic surface: 346.455  Hydrophilic surface: 112.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03466898
PUBCHEM-ZINC05967097