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PUBCHEM-ZINC05816966

 MMsINC code: MMs03396100
Type: Ionized
Formula: C15H23N2O+
SMILES:   O=C1N2C(C3C4[NH+](CCC3)CCCC4C2)CC=C1
InChI:   InChI=1/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/p+1/t11-,12-,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=30.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -1.47346  SlogP: 0.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185603  Sterimol/B1: 2.49581  Sterimol/B2: 2.67116  Sterimol/B3: 4.74077
  Sterimol/B4: 6.93269  Sterimol/L: 12.0583 
 
 Surface and Volume Properties
  Accessible surface: 442.703  Positive charged surface: 352.183  Negative charged surface: 90.5206  Volume: 254.75
  Hydrophobic surface: 362.032  Hydrophilic surface: 80.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03396099
PUBCHEM-ZINC05816966