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PUBCHEM-ZINC02387184

 MMsINC code: MMs02886639
Type: Ionized
Formula: C11H15N2+
SMILES:   [NH2+](C(C)c1[nH]c2c(c1)cccc2)C
InChI:   InChI=1/C11H14N2/c1-8(12-2)11-7-9-5-3-4-6-10(9)13-11/h3-8,12-13H,1-2H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -1.87102  SlogP: 1.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791805  Sterimol/B1: 2.39815  Sterimol/B2: 2.53167  Sterimol/B3: 4.24741
  Sterimol/B4: 5.22455  Sterimol/L: 12.6601 
 
 Surface and Volume Properties
  Accessible surface: 403.287  Positive charged surface: 281.608  Negative charged surface: 115.737  Volume: 193.25
  Hydrophobic surface: 317.543  Hydrophilic surface: 85.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02886638
PUBCHEM-ZINC02387184