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NCID-ZINC01582882

 MMsINC code: MMs02239837
Type: Ionized
Formula: C14H21N2O2+
SMILES:   O=C1N(CC#CC[NH+]2CCC(CC2)C)C(=O)CC1
InChI:   InChI=1/C14H20N2O2/c1-12-6-10-15(11-7-12)8-2-3-9-16-13(17)4-5-14(16)18/h12H,4-11H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=-14.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -2.02822  SlogP: -0.546392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751266  Sterimol/B1: 2.47581  Sterimol/B2: 3.32821  Sterimol/B3: 3.74798
  Sterimol/B4: 6.69278  Sterimol/L: 14.4494 
 
 Surface and Volume Properties
  Accessible surface: 501.2  Positive charged surface: 370.552  Negative charged surface: 130.648  Volume: 259.25
  Hydrophobic surface: 345.482  Hydrophilic surface: 155.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02239836
NCID-ZINC01582882