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NCID-ZINC04743312

 MMsINC code: MMs02399444
Type: Neutral
Formula: C17H22N+
SMILES:   [n+]1(c2c(cccc2)ccc1)C\C=C/CC(C)(C)C
InChI:   InChI=1/C17H22N/c1-17(2,3)12-6-7-13-18-14-8-10-15-9-4-5-11-16(15)18/h4-11,14H,12-13H2,1-3H3/q+1/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.37 g/mol  logS: -4.73055  SlogP: 4.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653066  Sterimol/B1: 2.23885  Sterimol/B2: 4.74059  Sterimol/B3: 4.84024
  Sterimol/B4: 5.24761  Sterimol/L: 14.5836 
 
 Surface and Volume Properties
  Accessible surface: 497.497  Positive charged surface: 325.059  Negative charged surface: 167.431  Volume: 271.75
  Hydrophobic surface: 404.784  Hydrophilic surface: 92.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.