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CHEMDIV-ZINC00247739

 MMsINC code: MMs00845914
Type: Neutral
Formula: C16H21N2+
SMILES:   [NH+](Cc1ccc(cc1)C)(CCc1ncccc1)C
InChI:   InChI=1/C16H20N2/c1-14-6-8-15(9-7-14)13-18(2)12-10-16-5-3-4-11-17-16/h3-9,11H,10,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.358 g/mol  logS: -2.43001  SlogP: 1.91379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621685  Sterimol/B1: 2.92793  Sterimol/B2: 3.43544  Sterimol/B3: 3.94756
  Sterimol/B4: 4.72095  Sterimol/L: 17.4088 
 
 Surface and Volume Properties
  Accessible surface: 526.723  Positive charged surface: 380.591  Negative charged surface: 146.132  Volume: 271.875
  Hydrophobic surface: 491.076  Hydrophilic surface: 35.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00845915
CHEMDIV-ZINC00247739