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


CHEMDIV-ZINC06877532

 MMsINC code: MMs01052953
Type: Ionized
Formula: C22H31N4O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1ccc(cc1)CN1CC(=O)N2C(CCCC2)C1=O
InChI:   InChI=1/C22H30N4O4/c27-20-16-25(22(29)19-3-1-2-9-26(19)20)15-17-4-6-18(7-5-17)21(28)23-8-10-24-11-13-30-14-12-24/h4-7,19H,1-3,8-16H2,(H,23,28)/p+1/t19-/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)=120.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -2.7057  SlogP: -0.6788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527985  Sterimol/B1: 2.22463  Sterimol/B2: 4.02794  Sterimol/B3: 6.28932
  Sterimol/B4: 6.57738  Sterimol/L: 20.0509 
 
 Surface and Volume Properties
  Accessible surface: 701.5  Positive charged surface: 551.365  Negative charged surface: 150.135  Volume: 409.25
  Hydrophobic surface: 543.539  Hydrophilic surface: 157.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01052952
CHEMDIV-ZINC06877532