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PUBCHEM-ZINC02567709

MMsINC code: MMs02902218

Type: Ionized
Formula: C18H28N+
SMILES:   [NH+]1(CCCCC1)C1(CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C18H27N/c1-16-10-12-18(13-11-16,17-8-4-2-5-9-17)19-14-6-3-7-15-19/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3/p+1/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.429 g/mol  logS: -3.97245  SlogP: 3.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252577  Sterimol/B1: 2.49796  Sterimol/B2: 3.66919  Sterimol/B3: 3.67017
  Sterimol/B4: 9.6798  Sterimol/L: 11.5964 
 
 Surface and Volume Properties
  Accessible surface: 493.28  Positive charged surface: 362.544  Negative charged surface: 130.736  Volume: 296.125
  Hydrophobic surface: 465.653  Hydrophilic surface: 27.627
 
 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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MMs02902217
PUBCHEM-ZINC02567709