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


COMGENEX-ZINC06874287

 MMsINC code: MMs01220905
Type: Neutral
Formula: C17H25N4O3+
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCC[NH+](C)C)C)c1ccccc1
InChI:   InChI=1/C17H24N4O3/c1-12(16(22)18-9-10-21(2)3)19-17(23)15-11-14(20-24-15)13-7-5-4-6-8-13/h4-8,12,15H,9-11H2,1-3H3,(H,18,22)(H,19,23)/p+1/t12-,15+/m1/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)=71.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -2.49395  SlogP: -1.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478577  Sterimol/B1: 1.99836  Sterimol/B2: 3.49248  Sterimol/B3: 5.72396
  Sterimol/B4: 6.34686  Sterimol/L: 19.7773 
 
 Surface and Volume Properties
  Accessible surface: 641.372  Positive charged surface: 451.947  Negative charged surface: 189.425  Volume: 336
  Hydrophobic surface: 437.153  Hydrophilic surface: 204.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01220906
COMGENEX-ZINC06874287