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PUBCHEM-ZINC05821250

 MMsINC code: MMs03400279
Type: Ionized
Formula: C15H22N+
SMILES:   [NH+]1(CCC(=CC1)c1ccccc1)CCCC
InChI:   InChI=1/C15H21N/c1-2-3-11-16-12-9-15(10-13-16)14-7-5-4-6-8-14/h4-9H,2-3,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -2.82231  SlogP: 2.1587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597646  Sterimol/B1: 2.49604  Sterimol/B2: 2.91667  Sterimol/B3: 4.44803
  Sterimol/B4: 4.49507  Sterimol/L: 16.9273 
 
 Surface and Volume Properties
  Accessible surface: 497.039  Positive charged surface: 364.536  Negative charged surface: 132.503  Volume: 250.375
  Hydrophobic surface: 440.457  Hydrophilic surface: 56.582
 
 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:


MMs03400278
PUBCHEM-ZINC05821250