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


ASINEX-ZINC04600934

 MMsINC code: MMs00355185
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C(NN\C(=C/C(=O)Nc1ncccc1)\C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H24N4O2/c1-14(13-18(25)22-17-7-5-6-12-21-17)23-24-19(26)15-8-10-16(11-9-15)20(2,3)4/h5-13,23H,1-4H3,(H,24,26)(H,21,22,25)/b14-13-

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)=109.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -4.87616  SlogP: 3.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181766  Sterimol/B1: 2.25283  Sterimol/B2: 3.56183  Sterimol/B3: 3.62958
  Sterimol/B4: 8.26902  Sterimol/L: 20.2404 
 
 Surface and Volume Properties
  Accessible surface: 648.647  Positive charged surface: 401.913  Negative charged surface: 246.734  Volume: 348.75
  Hydrophobic surface: 487.081  Hydrophilic surface: 161.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00355186
ASINEX-ZINC04600934