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


CHEMDIV-ZINC01822552

 MMsINC code: MMs00868824
Type: Neutral
Formula: C17H26N+
SMILES:   [NH2+]1Cc2c(cccc2)C(CC12CCC(CC2)C)C
InChI:   InChI=1/C17H25N/c1-13-7-9-17(10-8-13)11-14(2)16-6-4-3-5-15(16)12-18-17/h3-6,13-14,18H,7-12H2,1-2H3/p+1/t13-,14-,17+/m0/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)=50.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -3.98821  SlogP: 3.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146419  Sterimol/B1: 3.07776  Sterimol/B2: 3.68267  Sterimol/B3: 4.34132
  Sterimol/B4: 5.27306  Sterimol/L: 14.5344 
 
 Surface and Volume Properties
  Accessible surface: 479.343  Positive charged surface: 355.883  Negative charged surface: 123.46  Volume: 277.375
  Hydrophobic surface: 422.984  Hydrophilic surface: 56.359
 
 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:  
   

Ions/Tautomers related molecules


MMs00868825
CHEMDIV-ZINC01822552