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


IFLAB-ZINC05256180

 MMsINC code: MMs02085859
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1cc(OC)ccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C23H25N3O4/c1-28-17-8-6-16(7-9-17)22-20-5-4-12-25(20)13-14-26(22)23(27)24-19-11-10-18(29-2)15-21(19)30-3/h4-12,15,22H,13-14H2,1-3H3,(H,24,27)/t22-/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)=111 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: 0.131955  Sterimol/B1: 2.23015  Sterimol/B2: 2.65798  Sterimol/B3: 5.61162
  Sterimol/B4: 11.0518  Sterimol/L: 16.1512 
 
 Surface and Volume Properties
  Accessible surface: 682.689  Positive charged surface: 502.018  Negative charged surface: 180.671  Volume: 392.875
  Hydrophobic surface: 607.854  Hydrophilic surface: 74.835
 
 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.