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VITASM-ZINC04723166

 MMsINC code: MMs03960433
Type: Ionized
Formula: C14H20N3O+
SMILES:   O=C(NCCC[NH+](C)C)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C14H19N3O/c1-17(2)9-5-8-15-14(18)13-10-11-6-3-4-7-12(11)16-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3,(H,15,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -2.0491  SlogP: 0.4323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181206  Sterimol/B1: 2.45967  Sterimol/B2: 2.67294  Sterimol/B3: 3.52762
  Sterimol/B4: 6.00168  Sterimol/L: 17.7545 
 
 Surface and Volume Properties
  Accessible surface: 525.854  Positive charged surface: 376.078  Negative charged surface: 143.638  Volume: 262.5
  Hydrophobic surface: 394.793  Hydrophilic surface: 131.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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MMs03960432
VITASM-ZINC04723166