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


CHEMBRIDGE-ZINC04980305

 MMsINC code: MMs00817771
Type: Ionized
Formula: C21H35N2O+
SMILES:   O(C)c1cc(N2CC[NH+](CC2)CCCCCCC=C(C)C)ccc1
InChI:   InChI=1/C21H34N2O/c1-19(2)10-7-5-4-6-8-13-22-14-16-23(17-15-22)20-11-9-12-21(18-20)24-3/h9-12,18H,4-8,13-17H2,1-3H3/p+1

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)=87.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.524 g/mol  logS: -4.79829  SlogP: 3.3168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224729  Sterimol/B1: 3.42939  Sterimol/B2: 3.4933  Sterimol/B3: 3.56392
  Sterimol/B4: 6.67481  Sterimol/L: 22.4708 
 
 Surface and Volume Properties
  Accessible surface: 698.257  Positive charged surface: 564.575  Negative charged surface: 133.682  Volume: 382.375
  Hydrophobic surface: 646.508  Hydrophilic surface: 51.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00817770
CHEMBRIDGE-ZINC04980305