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NCID-ZINC01589407

 MMsINC code: MMs02244720
Type: Neutral
Formula: C15H21N2+
SMILES:   [NH+]1(CCCCC1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2/c1-4-9-17(10-5-1)11-8-13-12-16-15-7-3-2-6-14(13)15/h2-3,6-7,12,16H,1,4-5,8-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.33746  SlogP: 1.77917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588285  Sterimol/B1: 2.53416  Sterimol/B2: 2.81919  Sterimol/B3: 3.94908
  Sterimol/B4: 6.62498  Sterimol/L: 14.972 
 
 Surface and Volume Properties
  Accessible surface: 484.369  Positive charged surface: 357.903  Negative charged surface: 121.995  Volume: 254.375
  Hydrophobic surface: 416.021  Hydrophilic surface: 68.348
 
 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


MMs02244721
NCID-ZINC01589407