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PUBCHEM-ZINC04695064

 MMsINC code: MMs03158347
Type: Ionized
Formula: C18H24N+
SMILES:   [NH+](Cc1c2c(ccc1)cccc2)(C)C1CCCCC1
InChI:   InChI=1/C18H23N/c1-19(17-11-3-2-4-12-17)14-16-10-7-9-15-8-5-6-13-18(15)16/h5-10,13,17H,2-4,11-12,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -4.58096  SlogP: 3.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868515  Sterimol/B1: 2.3894  Sterimol/B2: 2.43481  Sterimol/B3: 4.4112
  Sterimol/B4: 7.27301  Sterimol/L: 14.1219 
 
 Surface and Volume Properties
  Accessible surface: 504.379  Positive charged surface: 357.74  Negative charged surface: 138.038  Volume: 286.875
  Hydrophobic surface: 479.71  Hydrophilic surface: 24.669
 
 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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Parent related molecule:


MMs03158346
PUBCHEM-ZINC04695064