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AURORAFEINCHEMIE-ZINC00050819

 MMsINC code: MMs00445617
Type: Neutral
Formula: C14H19N2+
SMILES:   [NH+]1(CCCCC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2/c1-4-8-16(9-5-1)11-12-10-15-14-7-3-2-6-13(12)14/h2-3,6-7,10,15H,1,4-5,8-9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.27599  SlogP: 2.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126091  Sterimol/B1: 2.47545  Sterimol/B2: 2.82737  Sterimol/B3: 4.23383
  Sterimol/B4: 6.24242  Sterimol/L: 13.4278 
 
 Surface and Volume Properties
  Accessible surface: 451.884  Positive charged surface: 328.256  Negative charged surface: 120.661  Volume: 233.625
  Hydrophobic surface: 388.314  Hydrophilic surface: 63.57
 
 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


MMs00445618
AURORAFEINCHEMIE-ZINC00050819