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PUBCHEM-ZINC05864384

 MMsINC code: MMs03423084
Type: Neutral
Formula: C15H22N3O2+
SMILES:   O=C1CC(CC(=O)C1\C=N\CCC[n+]1cc[nH]c1)(C)C
InChI:   InChI=1/C15H21N3O2/c1-15(2)8-13(19)12(14(20)9-15)10-16-4-3-6-18-7-5-17-11-18/h5,7,10-12H,3-4,6,8-9H2,1-2H3/p+1/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -1.75188  SlogP: 1.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661372  Sterimol/B1: 3.21569  Sterimol/B2: 3.75845  Sterimol/B3: 4.519
  Sterimol/B4: 4.74606  Sterimol/L: 16.6544 
 
 Surface and Volume Properties
  Accessible surface: 547.336  Positive charged surface: 413.445  Negative charged surface: 133.891  Volume: 279.375
  Hydrophobic surface: 318.984  Hydrophilic surface: 228.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03423086
PUBCHEM-ZINC05864384


MMs03423085
PUBCHEM-ZINC05864384