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


AURORAFEINCHEMIE-ZINC05488523

 MMsINC code: MMs00475843
Type: Neutral
Formula: C20H23N5O2
SMILES:   O=C(NC(C(C)C)C(=O)NC(C)c1n2c(nn1)C=CC=C2)c1ccccc1
InChI:   InChI=1/C20H23N5O2/c1-13(2)17(22-19(26)15-9-5-4-6-10-15)20(27)21-14(3)18-24-23-16-11-7-8-12-25(16)18/h4-14,17H,1-3H3,(H,21,27)(H,22,26)/t14-,17-/m0/s1

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)=78.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -3.58638  SlogP: 2.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764787  Sterimol/B1: 2.40506  Sterimol/B2: 3.78772  Sterimol/B3: 4.1685
  Sterimol/B4: 7.46061  Sterimol/L: 19.3383 
 
 Surface and Volume Properties
  Accessible surface: 645.529  Positive charged surface: 362.112  Negative charged surface: 283.417  Volume: 356.625
  Hydrophobic surface: 499.077  Hydrophilic surface: 146.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.