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


IBS-ZINC02350990

 MMsINC code: MMs01840353
Type: Neutral
Formula: C21H30N5+
SMILES:   [NH+](CCCNC=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1)(C)C
InChI:   InChI=1/C21H29N5/c1-21(2,3)18-14-19(22-12-9-13-25(4)5)26-20(24-18)17(15-23-26)16-10-7-6-8-11-16/h6-8,10-11,14-15,22H,9,12-13H2,1-5H3/p+1

Download   format file 
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)=90.1015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.506 g/mol  logS: -4.13926  SlogP: 2.6049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377276  Sterimol/B1: 2.35133  Sterimol/B2: 2.69171  Sterimol/B3: 4.94216
  Sterimol/B4: 9.20628  Sterimol/L: 19.6056 
 
 Surface and Volume Properties
  Accessible surface: 686.052  Positive charged surface: 523.78  Negative charged surface: 162.272  Volume: 380.375
  Hydrophobic surface: 551.46  Hydrophilic surface: 134.592
 
 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


MMs01840354
IBS-ZINC02350990