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


BACHEM-ZINC02392287

 MMsINC code: MMs00483141
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ncn(c1)C)C(O)=O
InChI:   InChI=1/C22H21N3O4/c1-25-11-14(23-13-25)10-20(21(26)27)24-22(28)29-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,11,13,19-20H,10,12H2,1H3,(H,24,28)(H,26,27)/t20-/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)=69.1626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.569  SlogP: 3.31367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132638  Sterimol/B1: 2.39718  Sterimol/B2: 2.63134  Sterimol/B3: 6.59468
  Sterimol/B4: 8.30929  Sterimol/L: 16.5729 
 
 Surface and Volume Properties
  Accessible surface: 686.726  Positive charged surface: 440.53  Negative charged surface: 235.525  Volume: 369.125
  Hydrophobic surface: 535.643  Hydrophilic surface: 151.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483142
BACHEM-ZINC02392287