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PUBCHEM-ZINC02001661

 MMsINC code: MMs02843750
Type: Ionized
Formula: C12H18N+
SMILES:   [NH+]1(CCc2c(C1)cccc2)CCC
InChI:   InChI=1/C12H17N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h3-6H,2,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -1.94479  SlogP: 1.30397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563623  Sterimol/B1: 2.84719  Sterimol/B2: 3.22959  Sterimol/B3: 3.64153
  Sterimol/B4: 4.79173  Sterimol/L: 13.3058 
 
 Surface and Volume Properties
  Accessible surface: 415.168  Positive charged surface: 305.891  Negative charged surface: 109.277  Volume: 203.75
  Hydrophobic surface: 372.391  Hydrophilic surface: 42.777
 
 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:


MMs02843749
PUBCHEM-ZINC02001661