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


IBS-ZINC05207265

 MMsINC code: MMs01930397
Type: Neutral
Formula: C21H25N6+
SMILES:   [nH+]1ccn(c1)CCCNC=1n2nc(CC)c(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C21H24N6/c1-3-18-20(17-8-5-4-6-9-17)21-24-16(2)14-19(27(21)25-18)23-10-7-12-26-13-11-22-15-26/h4-6,8-9,11,13-15,23H,3,7,10,12H2,1-2H3/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)=79.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.473 g/mol  logS: -4.44379  SlogP: 3.57877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379004  Sterimol/B1: 2.52926  Sterimol/B2: 2.77903  Sterimol/B3: 4.36886
  Sterimol/B4: 10.1624  Sterimol/L: 19.8635 
 
 Surface and Volume Properties
  Accessible surface: 694.362  Positive charged surface: 530.049  Negative charged surface: 164.313  Volume: 376
  Hydrophobic surface: 532.531  Hydrophilic surface: 161.831
 
 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


MMs01930398
IBS-ZINC05207265