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


PUBCHEM-ZINC03703301

 MMsINC code: MMs03049851
Type: Ionized
Formula: C19H20N3O2+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2c1nc2c(nc1)cccc2
InChI:   InChI=1/C19H19N3O2/c1-23-17-9-12-7-8-20-19(13(12)10-18(17)24-2)16-11-21-14-5-3-4-6-15(14)22-16/h3-6,9-11,19-20H,7-8H2,1-2H3/p+1/t19-/m1/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)=104.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.388 g/mol  logS: -2.60564  SlogP: 1.95137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171137  Sterimol/B1: 2.31282  Sterimol/B2: 5.89367  Sterimol/B3: 6.00663
  Sterimol/B4: 6.011  Sterimol/L: 15.6806 
 
 Surface and Volume Properties
  Accessible surface: 574.576  Positive charged surface: 438.716  Negative charged surface: 135.86  Volume: 315.625
  Hydrophobic surface: 493.368  Hydrophilic surface: 81.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03049850
PUBCHEM-ZINC03703301