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


NCID-ZINC04777433

 MMsINC code: MMs02404663
Type: Neutral
Formula: C21H37N3O4
SMILES:   O(CC)C(=O)NC(C(C)C)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C21H37N3O4/c1-4-28-21(27)23-18(15(2)3)19(25)24(17-13-9-6-10-14-17)20(26)22-16-11-7-5-8-12-16/h15-18H,4-14H2,1-3H3,(H,22,26)(H,23,27)/t18-/m0/s1

Download   format file 
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)=69.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.544 g/mol  logS: -4.13528  SlogP: 3.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921329  Sterimol/B1: 2.4891  Sterimol/B2: 3.90827  Sterimol/B3: 5.15176
  Sterimol/B4: 8.37156  Sterimol/L: 19.192 
 
 Surface and Volume Properties
  Accessible surface: 675.949  Positive charged surface: 498.575  Negative charged surface: 177.373  Volume: 401.375
  Hydrophobic surface: 532.845  Hydrophilic surface: 143.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.