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


IFLAB-ZINC00144053

 MMsINC code: MMs01975262
Type: Neutral
Formula: C22H29N4+
SMILES:   [NH+](CCNc1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C)(C)C
InChI:   InChI=1/C22H28N4/c1-22(2,3)17-12-10-16(11-13-17)20-24-19-9-7-6-8-18(19)21(25-20)23-14-15-26(4)5/h6-13H,14-15H2,1-5H3,(H,23,24,25)/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)=87.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.502 g/mol  logS: -6.82088  SlogP: 3.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349071  Sterimol/B1: 2.42969  Sterimol/B2: 4.87608  Sterimol/B3: 5.88592
  Sterimol/B4: 8.63225  Sterimol/L: 16.4701 
 
 Surface and Volume Properties
  Accessible surface: 671.142  Positive charged surface: 482.619  Negative charged surface: 177.451  Volume: 378.25
  Hydrophobic surface: 527.983  Hydrophilic surface: 143.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01975263
IFLAB-ZINC00144053