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


PUBCHEM-ZINC01131905

 MMsINC code: MMs02776378
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C\1N(C2CCCCCC2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C22H25N3O3/c1-2-24-14-15(17-11-7-8-12-19(17)24)13-18-20(26)23-22(28)25(21(18)27)16-9-5-3-4-6-10-16/h7-8,11-14,16H,2-6,9-10H2,1H3,(H,23,26,28)/b18-13-

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)=47.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.20259  SlogP: 4.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149058  Sterimol/B1: 2.37735  Sterimol/B2: 2.55263  Sterimol/B3: 6.2508
  Sterimol/B4: 9.02767  Sterimol/L: 14.9835 
 
 Surface and Volume Properties
  Accessible surface: 632.243  Positive charged surface: 409.992  Negative charged surface: 216.578  Volume: 366.875
  Hydrophobic surface: 491.679  Hydrophilic surface: 140.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.