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


PUBCHEM-ZINC05502574

 MMsINC code: MMs03289601
Type: Ionized
Formula: C13H22N5O2+
SMILES:   O=C(N)C1N(CCC1)C(=O)C([NH+](C)C)Cc1nc[nH]c1
InChI:   InChI=1/C13H21N5O2/c1-17(2)11(6-9-7-15-8-16-9)13(20)18-5-3-4-10(18)12(14)19/h7-8,10-11H,3-6H2,1-2H3,(H2,14,19)(H,15,16)/p+1/t10-,11+/m0/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)=47.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.352 g/mol  logS: -0.94807  SlogP: -2.05843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101455  Sterimol/B1: 2.32646  Sterimol/B2: 3.24598  Sterimol/B3: 4.94234
  Sterimol/B4: 6.53921  Sterimol/L: 14.2478 
 
 Surface and Volume Properties
  Accessible surface: 514.375  Positive charged surface: 420.449  Negative charged surface: 93.9258  Volume: 278
  Hydrophobic surface: 299.096  Hydrophilic surface: 215.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs03289600
PUBCHEM-ZINC05502574