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


ANALYTICONDISCOVERY-ZINC03840106

 MMsINC code: MMs00026999
Type: Neutral
Formula: C24H32N4O5
SMILES:   OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)N1Cc2c(CC1C(=O)N)cccc2
InChI:   InChI=1/C24H32N4O5/c25-22(31)19-11-14-6-4-5-7-15(14)13-28(19)23(32)16-10-18(21(30)20(29)12-16)27-24(33)26-17-8-2-1-3-9-17/h4-7,10,17-21,29-30H,1-3,8-9,11-13H2,(H2,25,31)(H2,26,27,33)/t18-,19+,20-,21-/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)=89.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.543 g/mol  logS: -3.51347  SlogP: 0.74397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957431  Sterimol/B1: 2.38619  Sterimol/B2: 3.13885  Sterimol/B3: 4.26024
  Sterimol/B4: 11.5192  Sterimol/L: 16.5719 
 
 Surface and Volume Properties
  Accessible surface: 673.648  Positive charged surface: 472.074  Negative charged surface: 201.573  Volume: 427.625
  Hydrophobic surface: 431.088  Hydrophilic surface: 242.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.