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


SPECS-ZINC00627044

 MMsINC code: MMs03933068
Type: Neutral
Formula: C22H25N3O3
SMILES:   OC(=O)\C(=C\C(=O)Nc1ccc(N2CCN(CC2)CC)cc1)\c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-2-24-12-14-25(15-13-24)19-10-8-18(9-11-19)23-21(26)16-20(22(27)28)17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,23,26)(H,27,28)/b20-16+

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)=167.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.16747  SlogP: 2.9352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300627  Sterimol/B1: 2.53879  Sterimol/B2: 4.6619  Sterimol/B3: 5.2423
  Sterimol/B4: 5.50031  Sterimol/L: 20.6767 
 
 Surface and Volume Properties
  Accessible surface: 669.255  Positive charged surface: 456.998  Negative charged surface: 212.257  Volume: 373
  Hydrophobic surface: 515.424  Hydrophilic surface: 153.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.