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


PUBCHEM-ZINC04459272

 MMsINC code: MMs03122200
Type: Neutral
Formula: C21H32N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C(C)C)C(C)C)Cc1ccccc1)CCC
InChI:   InChI=1/C21H32N2O4/c1-6-12-27-21(26)17(13-16-10-8-7-9-11-16)22-20(25)18(14(2)3)23-19(24)15(4)5/h7-11,14-15,17-18H,6,12-13H2,1-5H3,(H,22,25)(H,23,24)/t17-,18+/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)=96.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.497 g/mol  logS: -3.84385  SlogP: 2.46387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14676  Sterimol/B1: 2.73906  Sterimol/B2: 4.31374  Sterimol/B3: 5.69674
  Sterimol/B4: 8.19317  Sterimol/L: 18.8242 
 
 Surface and Volume Properties
  Accessible surface: 674.91  Positive charged surface: 453.526  Negative charged surface: 221.384  Volume: 385.375
  Hydrophobic surface: 511.469  Hydrophilic surface: 163.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.