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


ASINEX-ZINC04909605

 MMsINC code: MMs00403132
Type: Neutral
Formula: C22H25N3O4
SMILES:   O1c2cc(NC(=O)CN3CCC(NC(=O)c4cc(ccc4)C)CC3)ccc2OC1
InChI:   InChI=1/C22H25N3O4/c1-15-3-2-4-16(11-15)22(27)24-17-7-9-25(10-8-17)13-21(26)23-18-5-6-19-20(12-18)29-14-28-19/h2-6,11-12,17H,7-10,13-14H2,1H3,(H,23,26)(H,24,27)

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)=104.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.40673  SlogP: 2.55662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414291  Sterimol/B1: 2.52035  Sterimol/B2: 2.55402  Sterimol/B3: 5.51133
  Sterimol/B4: 7.41008  Sterimol/L: 22.3857 
 
 Surface and Volume Properties
  Accessible surface: 695.661  Positive charged surface: 478.606  Negative charged surface: 217.056  Volume: 378.875
  Hydrophobic surface: 567.42  Hydrophilic surface: 128.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00403133
ASINEX-ZINC04909605