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


CHEMDIV-ZINC05004206

 MMsINC code: MMs00977680
Type: Ionized
Formula: C21H27N4O3+
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCC[NH+]1CCC(CC1)C)cccc2
InChI:   InChI=1/C21H26N4O3/c1-15-7-11-24(12-8-15)10-4-9-22-19(26)14-25-20-16-5-2-3-6-18(16)28-21(27)17(20)13-23-25/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H,22,26)/p+1

Download   format file 
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)=51.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.50762  SlogP: 1.1702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038712  Sterimol/B1: 2.95415  Sterimol/B2: 4.63152  Sterimol/B3: 4.796
  Sterimol/B4: 5.89973  Sterimol/L: 20.7159 
 
 Surface and Volume Properties
  Accessible surface: 682.111  Positive charged surface: 489.476  Negative charged surface: 192.635  Volume: 375
  Hydrophobic surface: 522.809  Hydrophilic surface: 159.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00977679
CHEMDIV-ZINC05004206