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


FDA-ZINC02021839

 MMsINC code: MMs01725773
Type: Neutral
Formula: C25H30N2O5
SMILES:   O(C(=O)C(NC(C(=O)N1Cc2c(CC1C(O)=O)cccc2)C)CCc1ccccc1)CC
InChI:   InChI=1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21+,22-/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)=150.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.524 g/mol  logS: -4.4654  SlogP: 2.83344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131255  Sterimol/B1: 2.40381  Sterimol/B2: 4.65307  Sterimol/B3: 5.51139
  Sterimol/B4: 10.6746  Sterimol/L: 19.0027 
 
 Surface and Volume Properties
  Accessible surface: 756.007  Positive charged surface: 479.895  Negative charged surface: 276.112  Volume: 428.375
  Hydrophobic surface: 587.64  Hydrophilic surface: 168.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01725774
FDA-ZINC02021839