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


ENAMINE-ZINC03453856

 MMsINC code: MMs01452583
Type: Neutral
Formula: C22H30N4O3
SMILES:   O=C1N(CC(=O)N(CC(C)C)CC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H30N4O3/c1-14(2)11-25(12-15(3)4)20(27)13-26-21(28)19(24-22(26)29)9-16-10-23-18-8-6-5-7-17(16)18/h5-8,10,14-15,19,23H,9,11-13H2,1-4H3,(H,24,29)/t19-/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)=45.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -3.68184  SlogP: 2.77137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10841  Sterimol/B1: 2.38754  Sterimol/B2: 3.8129  Sterimol/B3: 5.69542
  Sterimol/B4: 8.86352  Sterimol/L: 17.474 
 
 Surface and Volume Properties
  Accessible surface: 679.254  Positive charged surface: 437.918  Negative charged surface: 237.859  Volume: 394.625
  Hydrophobic surface: 456.172  Hydrophilic surface: 223.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.