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


PUBCHEM-ZINC01854266

 MMsINC code: MMs02827497
Type: Ionized
Formula: C18H24N4O2+2
SMILES:   O1c2cc(ccc2OC1)C[NH+](C)C1CC([NH2+]CC1)c1ncccn1
InChI:   InChI=1/C18H22N4O2/c1-22(11-13-3-4-16-17(9-13)24-12-23-16)14-5-8-19-15(10-14)18-20-6-2-7-21-18/h2-4,6-7,9,14-15,19H,5,8,10-12H2,1H3/p+2/t14-,15-/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)=65.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -1.98455  SlogP: 0.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107039  Sterimol/B1: 2.27772  Sterimol/B2: 3.22853  Sterimol/B3: 3.89498
  Sterimol/B4: 9.25858  Sterimol/L: 14.5598 
 
 Surface and Volume Properties
  Accessible surface: 568.436  Positive charged surface: 457.02  Negative charged surface: 111.416  Volume: 326.75
  Hydrophobic surface: 441.581  Hydrophilic surface: 126.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02827496
PUBCHEM-ZINC01854266