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PUBCHEM-ZINC05690275

 MMsINC code: MMs03350046
Type: Neutral
Formula: C14H22N3O+
SMILES:   O=C1CC(C\C(=N\CCC[n+]2cc[nH]c2)\C1)(C)C
InChI:   InChI=1/C14H21N3O/c1-14(2)9-12(8-13(18)10-14)16-4-3-6-17-7-5-15-11-17/h5,7,11H,3-4,6,8-10H2,1-2H3/p+1/b16-12+

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Potential Energy
Epot(MMFF94)=57.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -1.84477  SlogP: 2.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110384  Sterimol/B1: 2.37783  Sterimol/B2: 3.00479  Sterimol/B3: 4.97218
  Sterimol/B4: 5.75118  Sterimol/L: 14.9954 
 
 Surface and Volume Properties
  Accessible surface: 500.384  Positive charged surface: 401.693  Negative charged surface: 98.6915  Volume: 261.75
  Hydrophobic surface: 312.686  Hydrophilic surface: 187.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03350047
PUBCHEM-ZINC05690275