logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02032839

 MMsINC code: MMs02859601
Type: Ionized
Formula: C18H27N2+
SMILES:   [NH+](CCC1(CCCc2c1n(c1c2cccc1)C)C)(C)C
InChI:   InChI=1/C18H26N2/c1-18(12-13-19(2)3)11-7-9-15-14-8-5-6-10-16(14)20(4)17(15)18/h5-6,8,10H,7,9,11-13H2,1-4H3/p+1/t18-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.428 g/mol  logS: -2.8092  SlogP: 2.66607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134034  Sterimol/B1: 2.02411  Sterimol/B2: 4.57996  Sterimol/B3: 5.50504
  Sterimol/B4: 6.05563  Sterimol/L: 15.3371 
 
 Surface and Volume Properties
  Accessible surface: 533.59  Positive charged surface: 422.107  Negative charged surface: 105.892  Volume: 308.25
  Hydrophobic surface: 463.464  Hydrophilic surface: 70.126
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs02859600
PUBCHEM-ZINC02032839