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


PUBCHEM-ZINC06045275

 MMsINC code: MMs03511771
Type: Neutral
Formula: C21H22N4O4
SMILES:   O1CCN(CC1)c1ccc(cc1)C1C2C(NC=3NC(=O)NC(=O)C1=3)=CCCC2=O
InChI:   InChI=1/C21H22N4O4/c26-15-3-1-2-14-17(15)16(18-19(22-14)23-21(28)24-20(18)27)12-4-6-13(7-5-12)25-8-10-29-11-9-25/h2,4-7,16-17H,1,3,8-11H2,(H3,22,23,24,27,28)/t16-,17+/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)=115.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -3.18788  SlogP: 1.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187947  Sterimol/B1: 2.50187  Sterimol/B2: 4.70685  Sterimol/B3: 6.18147
  Sterimol/B4: 6.40347  Sterimol/L: 14.7676 
 
 Surface and Volume Properties
  Accessible surface: 581.315  Positive charged surface: 414.167  Negative charged surface: 167.148  Volume: 350.75
  Hydrophobic surface: 345.853  Hydrophilic surface: 235.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.