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


PUBCHEM-ZINC06933731

 MMsINC code: MMs03906893
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(CC)c1ccccc1NC(=O)N1CCn2c(ccc2)C1c1cc(OC)ccc1
InChI:   InChI=1/C23H25N3O3/c1-3-29-21-12-5-4-10-19(21)24-23(27)26-15-14-25-13-7-11-20(25)22(26)17-8-6-9-18(16-17)28-2/h4-13,16,22H,3,14-15H2,1-2H3,(H,24,27)/t22-/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)=117.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.92496  SlogP: 4.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725811  Sterimol/B1: 3.86872  Sterimol/B2: 4.05074  Sterimol/B3: 5.73326
  Sterimol/B4: 7.28602  Sterimol/L: 16.1925 
 
 Surface and Volume Properties
  Accessible surface: 674.534  Positive charged surface: 480.908  Negative charged surface: 193.626  Volume: 382.125
  Hydrophobic surface: 604.283  Hydrophilic surface: 70.251
 
 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.