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


PUBCHEM-ZINC05594081

 MMsINC code: MMs03317595
Type: Ionized
Formula: C18H19N4O2+
SMILES:   O=C1c2c3n(-c4c1cccc4)cnc3ccc2NCC[NH2+]CCO
InChI:   InChI=1/C18H18N4O2/c23-10-9-19-7-8-20-13-5-6-14-17-16(13)18(24)12-3-1-2-4-15(12)22(17)11-21-14/h1-6,11,19-20,23H,7-10H2/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)=87.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -3.28623  SlogP: 0.5375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163387  Sterimol/B1: 2.53236  Sterimol/B2: 2.88986  Sterimol/B3: 2.98301
  Sterimol/B4: 8.84793  Sterimol/L: 17.5755 
 
 Surface and Volume Properties
  Accessible surface: 578.252  Positive charged surface: 407.3  Negative charged surface: 170.952  Volume: 309.375
  Hydrophobic surface: 433.899  Hydrophilic surface: 144.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs03317593
PUBCHEM-ZINC05594081