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PUBCHEM-ZINC06030870

 MMsINC code: MMs03503378
Type: Ionized
Formula: C18H28N+
SMILES:   [NH+]1(CC(CCC1)C)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C18H27N/c1-16-9-8-14-19(15-16)18(12-6-3-7-13-18)17-10-4-2-5-11-17/h2,4-5,10-11,16H,3,6-9,12-15H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.429 g/mol  logS: -3.659  SlogP: 3.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288369  Sterimol/B1: 2.48431  Sterimol/B2: 4.37764  Sterimol/B3: 6.0137
  Sterimol/B4: 7.13903  Sterimol/L: 12.9188 
 
 Surface and Volume Properties
  Accessible surface: 500.906  Positive charged surface: 370.977  Negative charged surface: 129.929  Volume: 295
  Hydrophobic surface: 475.313  Hydrophilic surface: 25.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03503377
PUBCHEM-ZINC06030870