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


ASINEX-ZINC01066399

 MMsINC code: MMs00228413
Type: Neutral
Formula: C23H32N4O4
SMILES:   O(CC)c1cc(N2C(=O)C(N3CCC(N4CCCCC4)(CC3)C(=O)N)CC2=O)ccc1
InChI:   InChI=1/C23H32N4O4/c1-2-31-18-8-6-7-17(15-18)27-20(28)16-19(21(27)29)25-13-9-23(10-14-25,22(24)30)26-11-4-3-5-12-26/h6-8,15,19H,2-5,9-14,16H2,1H3,(H2,24,30)/t19-/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)=116.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -3.65751  SlogP: 1.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394968  Sterimol/B1: 3.9184  Sterimol/B2: 4.12479  Sterimol/B3: 4.6754
  Sterimol/B4: 4.95441  Sterimol/L: 21.8563 
 
 Surface and Volume Properties
  Accessible surface: 703.072  Positive charged surface: 502.381  Negative charged surface: 200.691  Volume: 409.875
  Hydrophobic surface: 538.71  Hydrophilic surface: 164.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00228414
ASINEX-ZINC01066399