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


IFLAB-ZINC04271942

 MMsINC code: MMs02032990
Type: Ionized
Formula: C22H31N4O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C22H30N4O4/c1-3-25(4-2)20(27)16-26-15-18(17-7-5-6-8-19(17)26)21(28)22(29)23-9-10-24-11-13-30-14-12-24/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,23,29)/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)=82.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -2.93225  SlogP: -0.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118949  Sterimol/B1: 3.02919  Sterimol/B2: 4.22841  Sterimol/B3: 6.1702
  Sterimol/B4: 9.28415  Sterimol/L: 16.7349 
 
 Surface and Volume Properties
  Accessible surface: 728.922  Positive charged surface: 532.392  Negative charged surface: 191.479  Volume: 415.25
  Hydrophobic surface: 562.76  Hydrophilic surface: 166.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02032989
IFLAB-ZINC04271942