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NCID-ZINC04958312

 MMsINC code: MMs02418516
Type: Ionized
Formula: C12H24N3O2+
SMILES:   O\N=C/1\CCCC[NH+](CCCC\C\1=N\O)CC
InChI:   InChI=1/C12H23N3O2/c1-2-15-9-5-3-7-11(13-16)12(14-17)8-4-6-10-15/h16-17H,2-10H2,1H3/p+1/b13-11+,14-12+

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Potential Energy
Epot(MMFF94)=55.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.343 g/mol  logS: -0.80415  SlogP: 0.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298997  Sterimol/B1: 4.11427  Sterimol/B2: 4.4583  Sterimol/B3: 4.68474
  Sterimol/B4: 5.1351  Sterimol/L: 11.7327 
 
 Surface and Volume Properties
  Accessible surface: 454.595  Positive charged surface: 359.767  Negative charged surface: 94.8278  Volume: 255.5
  Hydrophobic surface: 295.643  Hydrophilic surface: 158.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02418515
NCID-ZINC04958312