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MDPI-ZINC01871564

MMsINC code: MMs02176182

Type: Neutral
Formula: C13H17N2+
SMILES:   [N+]1(CCc2c([nH]c3c2cccc3)C1)(C)C
InChI:   InChI=1/C13H17N2/c1-15(2)8-7-11-10-5-3-4-6-12(10)14-13(11)9-15/h3-6,14H,7-9H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.293 g/mol  logS: -1.75264  SlogP: 2.56677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868256  Sterimol/B1: 2.07005  Sterimol/B2: 3.73118  Sterimol/B3: 4.18306
  Sterimol/B4: 4.75317  Sterimol/L: 12.8177 
 
 Surface and Volume Properties
  Accessible surface: 407.283  Positive charged surface: 315.924  Negative charged surface: 86.1981  Volume: 213.625
  Hydrophobic surface: 337.869  Hydrophilic surface: 69.414
 
 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: no related molecules available.