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PUBCHEM-ZINC00387466

 MMsINC code: MMs02670733
Type: Ionized
Formula: C16H23N2O+
SMILES:   OC(C[NH+]1CCCCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C16H22N2O/c1-17-11-14(13-7-3-4-8-15(13)17)16(19)12-18-9-5-2-6-10-18/h3-4,7-8,11,16,19H,2,5-6,9-10,12H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.373 g/mol  logS: -1.96746  SlogP: 1.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620115  Sterimol/B1: 2.41362  Sterimol/B2: 3.5967  Sterimol/B3: 3.64215
  Sterimol/B4: 7.76878  Sterimol/L: 15.0435 
 
 Surface and Volume Properties
  Accessible surface: 518.68  Positive charged surface: 395.403  Negative charged surface: 118.341  Volume: 279.125
  Hydrophobic surface: 459.415  Hydrophilic surface: 59.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02670732
PUBCHEM-ZINC00387466