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


PUBCHEM-ZINC05921082

 MMsINC code: MMs03443962
Type: Ionized
Formula: C22H40NO2+
SMILES:   OC1CC2CCC3C4CCC([NH+](CCO)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H39NO2/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(23(3)12-13-24)22(18,2)11-9-19(17)21/h15-20,24-25H,4-14H2,1-3H3/p+1/t15-,16+,17-,18+,19-,20-,21-,22+/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)=110.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.567 g/mol  logS: -4.52592  SlogP: 2.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171265  Sterimol/B1: 2.74422  Sterimol/B2: 3.10005  Sterimol/B3: 5.88058
  Sterimol/B4: 5.97304  Sterimol/L: 15.0511 
 
 Surface and Volume Properties
  Accessible surface: 572.104  Positive charged surface: 479.7  Negative charged surface: 92.4042  Volume: 379.25
  Hydrophobic surface: 455.512  Hydrophilic surface: 116.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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:


MMs03443961
PUBCHEM-ZINC05921082