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


ENAMINE-ZINC00090430

 MMsINC code: MMs01223753
Type: Tautomer
Formula: C21H27N3+2
SMILES:   [NH+]1(CC[NH+](CC1)C)C(c1c2c([nH]c1C)cccc2)c1ccccc1
InChI:   InChI=1/C21H25N3/c1-16-20(18-10-6-7-11-19(18)22-16)21(17-8-4-3-5-9-17)24-14-12-23(2)13-15-24/h3-11,21-22H,12-15H2,1-2H3/p+2/t21-/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)=109.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -3.62547  SlogP: 1.07442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264685  Sterimol/B1: 2.3784  Sterimol/B2: 4.84519  Sterimol/B3: 7.05753
  Sterimol/B4: 7.33394  Sterimol/L: 14.4387 
 
 Surface and Volume Properties
  Accessible surface: 585.177  Positive charged surface: 423.061  Negative charged surface: 160.733  Volume: 351.375
  Hydrophobic surface: 504.836  Hydrophilic surface: 80.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs01223752
ENAMINE-ZINC00090430