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


IBS-ZINC02277281

 MMsINC code: MMs01822111
Type: Neutral
Formula: C21H29N3O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)N(C)C(CN2CCCCC2)=C1C(OCC)=O
InChI:   InChI=1/C21H29N3O5/c1-4-29-20(26)18-15(13-24-10-6-5-7-11-24)23(2)21(27)22-19(18)14-8-9-16(25)17(12-14)28-3/h8-9,12,19,25H,4-7,10-11,13H2,1-3H3,(H,22,27)/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)=60.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.479 g/mol  logS: -3.07189  SlogP: 2.4955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224597  Sterimol/B1: 2.44406  Sterimol/B2: 4.11612  Sterimol/B3: 5.55467
  Sterimol/B4: 10.11  Sterimol/L: 15.6606 
 
 Surface and Volume Properties
  Accessible surface: 631.601  Positive charged surface: 472.267  Negative charged surface: 159.333  Volume: 383.75
  Hydrophobic surface: 459.107  Hydrophilic surface: 172.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01822112
IBS-ZINC02277281