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PUBCHEM-ZINC04657549

 MMsINC code: MMs03148392
Type: Ionized
Formula: C11H19N2+
SMILES:   [NH2+](Cc1n(ccc1)C)C1CCCC1
InChI:   InChI=1/C11H18N2/c1-13-8-4-7-11(13)9-12-10-5-2-3-6-10/h4,7-8,10,12H,2-3,5-6,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.74272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.287 g/mol  logS: -0.54706  SlogP: 1.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142032  Sterimol/B1: 2.13473  Sterimol/B2: 3.26075  Sterimol/B3: 3.71314
  Sterimol/B4: 6.11472  Sterimol/L: 11.7398 
 
 Surface and Volume Properties
  Accessible surface: 412.818  Positive charged surface: 309.239  Negative charged surface: 103.579  Volume: 204.875
  Hydrophobic surface: 367.489  Hydrophilic surface: 45.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03148391
PUBCHEM-ZINC04657549