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


PUBCHEM-ZINC05856505

 MMsINC code: MMs03419933
Type: Neutral
Formula: C15H25N6O2+
SMILES:   O=C1NC(=O)N(c2[nH]c([n+](c12)CC=C)NCCN(CC)CC)C
InChI:   InChI=1/C15H24N6O2/c1-5-9-21-11-12(19(4)15(23)18-13(11)22)17-14(21)16-8-10-20(6-2)7-3/h5H,1,6-10H2,2-4H3,(H2,16,17,18,22,23)/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)=-6.79505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.21667  SlogP: 0.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556053  Sterimol/B1: 2.34362  Sterimol/B2: 4.58266  Sterimol/B3: 4.83589
  Sterimol/B4: 7.16281  Sterimol/L: 15.2577 
 
 Surface and Volume Properties
  Accessible surface: 596.844  Positive charged surface: 452.833  Negative charged surface: 144.012  Volume: 319.375
  Hydrophobic surface: 354.043  Hydrophilic surface: 242.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs03419934
PUBCHEM-ZINC05856505