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NCID-ZINC01579071

 MMsINC code: MMs02236926
Type: Neutral
Formula: C14H21N2+
SMILES:   [NH3+]CCc1c2c([nH]c1C(C)(C)C)cccc2
InChI:   InChI=1/C14H20N2/c1-14(2,3)13-11(8-9-15)10-6-4-5-7-12(10)16-13/h4-7,16H,8-9,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.29548  SlogP: 2.24977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136779  Sterimol/B1: 2.26193  Sterimol/B2: 2.84421  Sterimol/B3: 4.12494
  Sterimol/B4: 8.44119  Sterimol/L: 11.8695 
 
 Surface and Volume Properties
  Accessible surface: 458.078  Positive charged surface: 326.313  Negative charged surface: 126.463  Volume: 244.75
  Hydrophobic surface: 325.338  Hydrophilic surface: 132.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02236927
NCID-ZINC01579071