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


ENAMINE-ZINC06657911

 MMsINC code: MMs01695119
Type: Neutral
Formula: C22H25N5O3
SMILES:   Oc1nc(nc2c1cccc2)CN(CC(=O)NCC(=O)Nc1c(cccc1C)C)C
InChI:   InChI=1/C22H25N5O3/c1-14-7-6-8-15(2)21(14)26-19(28)11-23-20(29)13-27(3)12-18-24-17-10-5-4-9-16(17)22(30)25-18/h4-10H,11-13H2,1-3H3,(H,23,29)(H,26,28)(H,24,25,30)

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)=141.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -4.27694  SlogP: 2.40534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267652  Sterimol/B1: 2.31754  Sterimol/B2: 3.15374  Sterimol/B3: 3.73934
  Sterimol/B4: 7.23921  Sterimol/L: 22.3246 
 
 Surface and Volume Properties
  Accessible surface: 711.951  Positive charged surface: 473.305  Negative charged surface: 233.71  Volume: 391.125
  Hydrophobic surface: 544.673  Hydrophilic surface: 167.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.