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PUBCHEM-ZINC03602045

 MMsINC code: MMs03019165
Type: Ionized
Formula: C12H16N+
SMILES:   [NH+]1(C2CCc3c2c(CC1)ccc3)C
InChI:   InChI=1/C12H15N/c1-13-8-7-10-4-2-3-9-5-6-11(13)12(9)10/h2-4,11H,5-8H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.267 g/mol  logS: -1.80145  SlogP: 0.84014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928861  Sterimol/B1: 2.69333  Sterimol/B2: 3.07289  Sterimol/B3: 4.05547
  Sterimol/B4: 5.05108  Sterimol/L: 11.0558 
 
 Surface and Volume Properties
  Accessible surface: 377.973  Positive charged surface: 294.778  Negative charged surface: 83.195  Volume: 190.75
  Hydrophobic surface: 339.968  Hydrophilic surface: 38.005
 
 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:


MMs03019164
PUBCHEM-ZINC03602045