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


CHEMDIV-ZINC06737798

 MMsINC code: MMs01006047
Type: Neutral
Formula: C22H25N5O2
SMILES:   o1cccc1CCC(NC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C)C
InChI:   InChI=1/C22H25N5O2/c1-14(8-9-17-6-5-13-29-17)24-20(28)11-10-18-15(2)25-22-19-7-4-12-23-21(19)26-27(22)16(18)3/h4-7,12-14H,8-11H2,1-3H3,(H,24,28)/t14-/m0/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)=94.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -5.09828  SlogP: 4.27897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541185  Sterimol/B1: 2.17469  Sterimol/B2: 3.76476  Sterimol/B3: 5.7631
  Sterimol/B4: 6.57459  Sterimol/L: 21.3567 
 
 Surface and Volume Properties
  Accessible surface: 705.061  Positive charged surface: 422.227  Negative charged surface: 276.747  Volume: 383.875
  Hydrophobic surface: 574.785  Hydrophilic surface: 130.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.