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IBS-ZINC00142604

 MMsINC code: MMs01730808
Type: Neutral
Formula: C16H23N2+
SMILES:   [NH+](Cc1c2c([nH]c1)cccc2)(C)C1CCCCC1
InChI:   InChI=1/C16H22N2/c1-18(14-7-3-2-4-8-14)12-13-11-17-16-10-6-5-9-15(13)16/h5-6,9-11,14,17H,2-4,7-8,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -2.99298  SlogP: 2.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815719  Sterimol/B1: 2.28497  Sterimol/B2: 3.19509  Sterimol/B3: 4.86379
  Sterimol/B4: 6.37074  Sterimol/L: 14.66 
 
 Surface and Volume Properties
  Accessible surface: 492.147  Positive charged surface: 362.349  Negative charged surface: 126.304  Volume: 270.25
  Hydrophobic surface: 425.229  Hydrophilic surface: 66.918
 
 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


MMs01730809
IBS-ZINC00142604