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


CHEMDIV-ZINC06817484

MMsINC code: MMs01040992

Type: Neutral
Formula: C23H20N4O3
SMILES:   O=C1N(N(c2ncccc12)CC(=O)Nc1ccc(cc1)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C23H20N4O3/c1-15-5-11-19(12-6-15)27-23(30)20-4-3-13-24-22(20)26(27)14-21(29)25-18-9-7-17(8-10-18)16(2)28/h3-13H,14H2,1-2H3,(H,25,29)

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)=159.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.03585  SlogP: 3.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15418  Sterimol/B1: 1.969  Sterimol/B2: 3.83191  Sterimol/B3: 4.58912
  Sterimol/B4: 12.6844  Sterimol/L: 15.3064 
 
 Surface and Volume Properties
  Accessible surface: 673.065  Positive charged surface: 396.737  Negative charged surface: 276.328  Volume: 376
  Hydrophobic surface: 544.148  Hydrophilic surface: 128.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.