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NCID-ZINC01572251

 MMsINC code: MMs02232065
Type: Neutral
Formula: C14H21N2+
SMILES:   [NH+](=C(/Nc1ccccc1C)\C=C)/C(C)(C)C
InChI:   InChI=1/C14H20N2/c1-6-13(16-14(3,4)5)15-12-10-8-7-9-11(12)2/h6-10H,1H2,2-5H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -3.29568  SlogP: 1.87052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154155  Sterimol/B1: 2.90062  Sterimol/B2: 3.82435  Sterimol/B3: 4.54417
  Sterimol/B4: 6.09381  Sterimol/L: 12.2625 
 
 Surface and Volume Properties
  Accessible surface: 475.555  Positive charged surface: 306.06  Negative charged surface: 169.494  Volume: 251
  Hydrophobic surface: 386.068  Hydrophilic surface: 89.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02232066
NCID-ZINC01572251