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


NCID-ZINC01697610

MMsINC code: MMs02328135

Type: Ionized
Formula: C22H27N4O2+
SMILES:   O(C)c1cc2N(C3=Nc4c(C3=Nc2cc1OC)cccc4)CC[NH+](CC)CC
InChI:   InChI=1/C22H26N4O2/c1-5-25(6-2)11-12-26-18-14-20(28-4)19(27-3)13-17(18)23-21-15-9-7-8-10-16(15)24-22(21)26/h7-10,13-14H,5-6,11-12H2,1-4H3/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)=118.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.75517  SlogP: 2.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675692  Sterimol/B1: 2.41663  Sterimol/B2: 4.76381  Sterimol/B3: 5.44441
  Sterimol/B4: 10.627  Sterimol/L: 15.2176 
 
 Surface and Volume Properties
  Accessible surface: 671.453  Positive charged surface: 510.143  Negative charged surface: 161.31  Volume: 387.375
  Hydrophobic surface: 567.509  Hydrophilic surface: 103.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02328134
NCID-ZINC01697610