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


CHEMDIV-ZINC04909949

 MMsINC code: MMs00964156
Type: Ionized
Formula: C23H27N4O2+
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCC[NH+]2CCCC2)cc1
InChI:   InChI=1/C23H26N4O2/c1-29-18-10-8-17(9-11-18)25-22-16-20(19-6-2-3-7-21(19)26-22)23(28)24-12-15-27-13-4-5-14-27/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,24,28)(H,25,26)/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)=80.3451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.52739  SlogP: 2.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233724  Sterimol/B1: 2.47677  Sterimol/B2: 2.96607  Sterimol/B3: 4.1497
  Sterimol/B4: 9.65925  Sterimol/L: 22.0174 
 
 Surface and Volume Properties
  Accessible surface: 719.484  Positive charged surface: 518.816  Negative charged surface: 196.025  Volume: 397.5
  Hydrophobic surface: 605.834  Hydrophilic surface: 113.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964155
CHEMDIV-ZINC04909949