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PUBCHEM-ZINC01905359

 MMsINC code: MMs02829150
Type: Ionized
Formula: C18H24N+
SMILES:   [NH+](Cc1ccccc1)(Cc1ccccc1)CCCC
InChI:   InChI=1/C18H23N/c1-2-3-14-19(15-17-10-6-4-7-11-17)16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -4.04404  SlogP: 3.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23327  Sterimol/B1: 2.45207  Sterimol/B2: 3.05771  Sterimol/B3: 4.96373
  Sterimol/B4: 9.31565  Sterimol/L: 13.727 
 
 Surface and Volume Properties
  Accessible surface: 545.343  Positive charged surface: 359.599  Negative charged surface: 185.744  Volume: 294.25
  Hydrophobic surface: 511.109  Hydrophilic surface: 34.234
 
 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:


MMs02829149
PUBCHEM-ZINC01905359