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


IBS-ZINC02130392

 MMsINC code: MMs01792656
Type: Ionized
Formula: C18H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C18H23N3O4/c1-12(2)10-15(18(24)25)20-16(22)8-5-9-21-11-19-14-7-4-3-6-13(14)17(21)23/h3-4,6-7,11-12,15H,5,8-10H2,1-2H3,(H,20,22)(H,24,25)/p-1/t15-/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)=36.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -4.05371  SlogP: 0.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515791  Sterimol/B1: 2.47382  Sterimol/B2: 2.67963  Sterimol/B3: 4.45022
  Sterimol/B4: 7.46287  Sterimol/L: 18.0635 
 
 Surface and Volume Properties
  Accessible surface: 618.401  Positive charged surface: 386.772  Negative charged surface: 231.629  Volume: 333.875
  Hydrophobic surface: 404.339  Hydrophilic surface: 214.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01792655
IBS-ZINC02130392