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


FDA-ZINC01530749

 MMsINC code: MMs01725538
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+/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)=156.986 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: 0.140574  Sterimol/B1: 2.4603  Sterimol/B2: 4.4224  Sterimol/B3: 5.74141
  Sterimol/B4: 11.0111  Sterimol/L: 17.2455 
 
 Surface and Volume Properties
  Accessible surface: 756.503  Positive charged surface: 476.642  Negative charged surface: 279.861  Volume: 425
  Hydrophobic surface: 594.615  Hydrophilic surface: 161.888
 
 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


MMs01725539
FDA-ZINC01530749