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


ASINEX-ZINC04902443

 MMsINC code: MMs00399409
Type: Neutral
Formula: C21H25N6+
SMILES:   [nH+]1ccn(c1)CCCNC=1n2nc(cc2N=C(C)C=1C)-c1cc(ccc1)C
InChI:   InChI=1/C21H24N6/c1-15-6-4-7-18(12-15)19-13-20-24-17(3)16(2)21(27(20)25-19)23-8-5-10-26-11-9-22-14-26/h4,6-7,9,11-14,23H,5,8,10H2,1-3H3/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)=85.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.473 g/mol  logS: -4.3883  SlogP: 3.71492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363546  Sterimol/B1: 2.40191  Sterimol/B2: 3.38537  Sterimol/B3: 3.80624
  Sterimol/B4: 12.6351  Sterimol/L: 16.766 
 
 Surface and Volume Properties
  Accessible surface: 673.618  Positive charged surface: 488.112  Negative charged surface: 185.506  Volume: 372.75
  Hydrophobic surface: 529.252  Hydrophilic surface: 144.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs00399410
ASINEX-ZINC04902443