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


NCID-ZINC01647478

 MMsINC code: MMs02287959
Type: Ionized
Formula: C23H19N4O3-
SMILES:   O(C)c1ccc(cc1)/C(=N\N=C\1/Nc2c(N/1Cc1ccccc1)cccc2)/C(=O)[O-]
InChI:   InChI=1/C23H20N4O3/c1-30-18-13-11-17(12-14-18)21(22(28)29)25-26-23-24-19-9-5-6-10-20(19)27(23)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,26)(H,28,29)/p-1/b25-21-

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)=125.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.43 g/mol  logS: -5.97584  SlogP: 2.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447952  Sterimol/B1: 2.84231  Sterimol/B2: 4.40665  Sterimol/B3: 5.63075
  Sterimol/B4: 6.49501  Sterimol/L: 18.7168 
 
 Surface and Volume Properties
  Accessible surface: 674.198  Positive charged surface: 385.189  Negative charged surface: 289.01  Volume: 384.375
  Hydrophobic surface: 556.315  Hydrophilic surface: 117.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs02287958
NCID-ZINC01647478