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


NCID-ZINC01639362

 MMsINC code: MMs02281634
Type: Tautomer
Formula: C21H24N4
SMILES:   [nH]1c2c(c3c4c(ccc13)cccc4)c(ncc2C)NCCCN(C)C
InChI:   InChI=1/C21H24N4/c1-14-13-23-21(22-11-6-12-25(2)3)19-18-16-8-5-4-7-15(16)9-10-17(18)24-20(14)19/h4-5,7-10,13,24H,6,11-12H2,1-3H3,(H,22,23)

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)=113.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -4.50905  SlogP: 4.54132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510777  Sterimol/B1: 2.78769  Sterimol/B2: 3.34379  Sterimol/B3: 3.46799
  Sterimol/B4: 9.88474  Sterimol/L: 15.5615 
 
 Surface and Volume Properties
  Accessible surface: 590.701  Positive charged surface: 422.937  Negative charged surface: 147.027  Volume: 344.375
  Hydrophobic surface: 538.292  Hydrophilic surface: 52.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs02281633
NCID-ZINC01639362