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


PUBCHEM-ZINC02019732

 MMsINC code: MMs02855347
Type: Ionized
Formula: C20H34NO+
SMILES:   O(CC[NH+](C)C)C1(CCCCC1CC)c1ccccc1CC
InChI:   InChI=1/C20H33NO/c1-5-17-11-7-8-13-19(17)20(22-16-15-21(3)4)14-10-9-12-18(20)6-2/h7-8,11,13,18H,5-6,9-10,12,14-16H2,1-4H3/p+1/t18-,20+/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)=73.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.498 g/mol  logS: -4.55185  SlogP: 3.51707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370395  Sterimol/B1: 3.45789  Sterimol/B2: 4.40861  Sterimol/B3: 6.62867
  Sterimol/B4: 6.65981  Sterimol/L: 12.921 
 
 Surface and Volume Properties
  Accessible surface: 568.037  Positive charged surface: 452.211  Negative charged surface: 115.827  Volume: 351.25
  Hydrophobic surface: 485.629  Hydrophilic surface: 82.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02855346
PUBCHEM-ZINC02019732