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


CHEMDIV-ZINC02912546

 MMsINC code: MMs00889613
Type: Neutral
Formula: C22H25N3O3
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1ccccc1OCC)cccc2
InChI:   InChI=1/C22H25N3O3/c1-2-27-19-11-5-3-8-16(19)14-23-21(26)17-9-7-13-25(15-17)22-24-18-10-4-6-12-20(18)28-22/h3-6,8,10-12,17H,2,7,9,13-15H2,1H3,(H,23,26)/t17-/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)=84.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.17096  SlogP: 4.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106344  Sterimol/B1: 2.35077  Sterimol/B2: 4.74318  Sterimol/B3: 6.43964
  Sterimol/B4: 7.38166  Sterimol/L: 17.0365 
 
 Surface and Volume Properties
  Accessible surface: 694.269  Positive charged surface: 469.442  Negative charged surface: 224.827  Volume: 371
  Hydrophobic surface: 585.901  Hydrophilic surface: 108.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.