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PUBCHEM-ZINC05551538

 MMsINC code: MMs03304825
Type: Ionized
Formula: C12H19N2+
SMILES:   [NH3+]CCN1c2c(CCC1C)cccc2
InChI:   InChI=1/C12H18N2/c1-10-6-7-11-4-2-3-5-12(11)14(10)9-8-13/h2-5,10H,6-9,13H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.69211  SlogP: 1.06957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858758  Sterimol/B1: 2.51982  Sterimol/B2: 2.66242  Sterimol/B3: 3.05867
  Sterimol/B4: 7.72958  Sterimol/L: 11.3483 
 
 Surface and Volume Properties
  Accessible surface: 412.916  Positive charged surface: 320.72  Negative charged surface: 92.196  Volume: 213.75
  Hydrophobic surface: 313.048  Hydrophilic surface: 99.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03304824
PUBCHEM-ZINC05551538