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


PUBCHEM-ZINC06032457

 MMsINC code: MMs03505181
Type: Neutral
Formula: C21H24N4O3
SMILES:   O=C(NC/C(=N\NC(=O)C(NC(=O)C)C)/Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H24N4O3/c1-15(23-16(2)26)20(27)25-24-19(13-17-9-5-3-6-10-17)14-22-21(28)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,22,28)(H,23,26)(H,25,27)/b24-19-/t15-/m1/s1

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)=121.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.57813  SlogP: 1.65587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548302  Sterimol/B1: 2.05293  Sterimol/B2: 5.40722  Sterimol/B3: 5.88447
  Sterimol/B4: 7.09411  Sterimol/L: 19.6904 
 
 Surface and Volume Properties
  Accessible surface: 685.375  Positive charged surface: 395.014  Negative charged surface: 290.361  Volume: 373.125
  Hydrophobic surface: 527.19  Hydrophilic surface: 158.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.