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


ENAMINE-ZINC06653223

 MMsINC code: MMs01693541
Type: Neutral
Formula: C22H23N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C)COC(=O)c1cc(-n2cccc2)ccc1)CCCC
InChI:   InChI=1/C22H23N5O4/c1-3-4-12-27-19-18(20(28)24-22(27)30)25(2)17(23-19)14-31-21(29)15-8-7-9-16(13-15)26-10-5-6-11-26/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,28,30)

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)=24.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -3.98106  SlogP: 3.6633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060964  Sterimol/B1: 2.42604  Sterimol/B2: 4.00569  Sterimol/B3: 4.28475
  Sterimol/B4: 10.5987  Sterimol/L: 19.7976 
 
 Surface and Volume Properties
  Accessible surface: 725.728  Positive charged surface: 444.166  Negative charged surface: 281.561  Volume: 396
  Hydrophobic surface: 489.965  Hydrophilic surface: 235.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.