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


IBS-ZINC06665506

 MMsINC code: MMs01964437
Type: Ionized
Formula: C19H20N3O4+
SMILES:   O1c2cc(OCC(=O)NCCc3[nH+]c[nH]c3)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C19H19N3O4/c23-18(21-7-6-12-9-20-11-22-12)10-25-13-4-5-15-14-2-1-3-16(14)19(24)26-17(15)8-13/h4-5,8-9,11H,1-3,6-7,10H2,(H,20,22)(H,21,23)/p+1

Download   format file 
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)=65.9879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -4.3166  SlogP: 1.42297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121886  Sterimol/B1: 2.6154  Sterimol/B2: 2.68159  Sterimol/B3: 3.26519
  Sterimol/B4: 6.17718  Sterimol/L: 21.2543 
 
 Surface and Volume Properties
  Accessible surface: 638.663  Positive charged surface: 484.846  Negative charged surface: 153.817  Volume: 331.25
  Hydrophobic surface: 412.174  Hydrophilic surface: 226.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs01964436
IBS-ZINC06665506