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


CHEMDIV-ZINC06738266

 MMsINC code: MMs01006553
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1N=C(CC1C(=O)N1CCN(CC1)Cc1ccccc1)c1cc(OC)ccc1
InChI:   InChI=1/C22H25N3O3/c1-27-19-9-5-8-18(14-19)20-15-21(28-23-20)22(26)25-12-10-24(11-13-25)16-17-6-3-2-4-7-17/h2-9,14,21H,10-13,15-16H2,1H3/t21-/m0/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)=121.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.87969  SlogP: 2.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653757  Sterimol/B1: 2.9729  Sterimol/B2: 4.5426  Sterimol/B3: 4.73865
  Sterimol/B4: 5.61741  Sterimol/L: 19.6553 
 
 Surface and Volume Properties
  Accessible surface: 670.868  Positive charged surface: 453.392  Negative charged surface: 217.476  Volume: 370.625
  Hydrophobic surface: 574.759  Hydrophilic surface: 96.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01006554
CHEMDIV-ZINC06738266