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


IFLAB-ZINC05256329

 MMsINC code: MMs02085978
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccc(OC)cc1C1N(CCn2c1ccc2)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C23H25N3O4/c1-28-16-10-11-20(29-2)17(15-16)22-19-8-6-12-25(19)13-14-26(22)23(27)24-18-7-4-5-9-21(18)30-3/h4-12,15,22H,13-14H2,1-3H3,(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)=129.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.64813  SlogP: 4.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264016  Sterimol/B1: 2.26371  Sterimol/B2: 2.56657  Sterimol/B3: 9.19713
  Sterimol/B4: 9.58456  Sterimol/L: 14.3438 
 
 Surface and Volume Properties
  Accessible surface: 673.808  Positive charged surface: 514.27  Negative charged surface: 159.538  Volume: 389.875
  Hydrophobic surface: 621.495  Hydrophilic surface: 52.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.