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


IBS-ZINC01245725

 MMsINC code: MMs01763629
Type: Neutral
Formula: C22H24N4O4
SMILES:   O(C)c1ccc(cc1)CC(=O)NCC(=O)N\N=C\1/c2c(N(C(C)C)C/1=O)cccc2
InChI:   InChI=1/C22H24N4O4/c1-14(2)26-18-7-5-4-6-17(18)21(22(26)29)25-24-20(28)13-23-19(27)12-15-8-10-16(30-3)11-9-15/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,28)/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)=128.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -5.02073  SlogP: 1.62937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260984  Sterimol/B1: 2.62645  Sterimol/B2: 2.6283  Sterimol/B3: 4.91077
  Sterimol/B4: 8.36365  Sterimol/L: 22.6874 
 
 Surface and Volume Properties
  Accessible surface: 729.842  Positive charged surface: 485.28  Negative charged surface: 244.562  Volume: 389.875
  Hydrophobic surface: 544.315  Hydrophilic surface: 185.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.