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


CHEMDIV-ZINC06724412

 MMsINC code: MMs01001873
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C1N(N=C(c2c1cccc2)CC=1CC[NH+](CC=1)C)CC(=O)NC1CCCCC1
InChI:   InChI=1/C23H30N4O2/c1-26-13-11-17(12-14-26)15-21-19-9-5-6-10-20(19)23(29)27(25-21)16-22(28)24-18-7-3-2-4-8-18/h5-6,9-11,18H,2-4,7-8,12-16H2,1H3,(H,24,28)/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)=68.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.03076  SlogP: 1.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133118  Sterimol/B1: 2.06871  Sterimol/B2: 4.21975  Sterimol/B3: 4.83488
  Sterimol/B4: 11.2781  Sterimol/L: 16.0415 
 
 Surface and Volume Properties
  Accessible surface: 684.107  Positive charged surface: 534.759  Negative charged surface: 149.348  Volume: 403.125
  Hydrophobic surface: 560.281  Hydrophilic surface: 123.826
 
 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:


MMs01001872
CHEMDIV-ZINC06724412