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PUBCHEM-ZINC03619891

 MMsINC code: MMs03023922
Type: Ionized
Formula: C18H29N2+
SMILES:   [NH+]1(CCN(CC1)C1(CCC(CC1)C)c1ccccc1)C
InChI:   InChI=1/C18H28N2/c1-16-8-10-18(11-9-16,17-6-4-3-5-7-17)20-14-12-19(2)13-15-20/h3-7,16H,8-15H2,1-2H3/p+1/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -3.26503  SlogP: 2.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190127  Sterimol/B1: 2.34026  Sterimol/B2: 3.66955  Sterimol/B3: 3.67009
  Sterimol/B4: 9.76768  Sterimol/L: 12.7331 
 
 Surface and Volume Properties
  Accessible surface: 519.245  Positive charged surface: 406.671  Negative charged surface: 112.573  Volume: 311.5
  Hydrophobic surface: 456.065  Hydrophilic surface: 63.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03023921
PUBCHEM-ZINC03619891