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


PUBCHEM-ZINC06268737

 MMsINC code: MMs03649565
Type: Ionized
Formula: C18H20N3O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccncc1C
InChI:   InChI=1/C18H19N3O/c1-11-10-19-7-5-13(11)17-18-14(6-8-20-17)15-9-12(22-2)3-4-16(15)21-18/h3-5,7,9-10,17,20-21H,6,8H2,1-2H3/p+1/t17-/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)=51.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -2.44829  SlogP: 2.18429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978288  Sterimol/B1: 2.26672  Sterimol/B2: 3.82605  Sterimol/B3: 5.87724
  Sterimol/B4: 6.25196  Sterimol/L: 15.9768 
 
 Surface and Volume Properties
  Accessible surface: 540.93  Positive charged surface: 416.974  Negative charged surface: 118.658  Volume: 295.375
  Hydrophobic surface: 461.466  Hydrophilic surface: 79.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03649564
PUBCHEM-ZINC06268737