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


ENAMINE-ZINC02644795

 MMsINC code: MMs01271347
Type: Tautomer
Formula: C20H26N4+2
SMILES:   [NH+]1(CC[NH+](CC1)C)C(c1c2c([nH]c1C)cccc2)c1ccncc1
InChI:   InChI=1/C20H24N4/c1-15-19(17-5-3-4-6-18(17)22-15)20(16-7-9-21-10-8-16)24-13-11-23(2)12-14-24/h3-10,20,22H,11-14H2,1-2H3/p+2/t20-/m0/s1

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)=110.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -2.36733  SlogP: 0.46942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319777  Sterimol/B1: 2.16731  Sterimol/B2: 5.80098  Sterimol/B3: 6.78233
  Sterimol/B4: 7.95635  Sterimol/L: 13.4028 
 
 Surface and Volume Properties
  Accessible surface: 572.538  Positive charged surface: 449.561  Negative charged surface: 122.163  Volume: 345.25
  Hydrophobic surface: 472.828  Hydrophilic surface: 99.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs01271346
ENAMINE-ZINC02644795