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


CHEMDIV-ZINC04169094

 MMsINC code: MMs00930421
Type: Ionized
Formula: C22H33N2O+
SMILES:   OC(Cn1c2CCCCc2c2cc(ccc12)C)C[NH+]1CCCCC1C
InChI:   InChI=1/C22H32N2O/c1-16-10-11-22-20(13-16)19-8-3-4-9-21(19)24(22)15-18(25)14-23-12-6-5-7-17(23)2/h10-11,13,17-18,25H,3-9,12,14-15H2,1-2H3/p+1/t17-,18-/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)=47.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.519 g/mol  logS: -3.88384  SlogP: 2.91306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811215  Sterimol/B1: 2.46097  Sterimol/B2: 3.21759  Sterimol/B3: 4.3162
  Sterimol/B4: 10.0275  Sterimol/L: 15.6281 
 
 Surface and Volume Properties
  Accessible surface: 629.076  Positive charged surface: 488.573  Negative charged surface: 135.601  Volume: 372.5
  Hydrophobic surface: 583.165  Hydrophilic surface: 45.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00930420
CHEMDIV-ZINC04169094