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


COMGENEX-ZINC04751980

 MMsINC code: MMs01156887
Type: Neutral
Formula: C22H31N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1CC)C)c1ccc(NC(=O)CC(C)(C)C)cc1
InChI:   InChI=1/C22H31N3O4/c1-7-25-14(3)18(20(27)29-8-2)19(24-21(25)28)15-9-11-16(12-10-15)23-17(26)13-22(4,5)6/h9-12,19H,7-8,13H2,1-6H3,(H,23,26)(H,24,28)/t19-/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)=89.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -5.02287  SlogP: 4.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663597  Sterimol/B1: 2.57824  Sterimol/B2: 3.84475  Sterimol/B3: 4.0139
  Sterimol/B4: 10.1694  Sterimol/L: 18.0622 
 
 Surface and Volume Properties
  Accessible surface: 684.796  Positive charged surface: 475.873  Negative charged surface: 208.923  Volume: 399.5
  Hydrophobic surface: 482.022  Hydrophilic surface: 202.774
 
 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.