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


IFLAB-ZINC05256173

 MMsINC code: MMs02085852
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1cc(NC(=O)N2CCn3c(ccc3)C2c2ccc(OC)cc2)ccc1OC
InChI:   InChI=1/C23H25N3O4/c1-28-18-9-6-16(7-10-18)22-19-5-4-12-25(19)13-14-26(22)23(27)24-17-8-11-20(29-2)21(15-17)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)=129.852 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: 0.131475  Sterimol/B1: 2.12985  Sterimol/B2: 2.53837  Sterimol/B3: 6.00458
  Sterimol/B4: 10.6454  Sterimol/L: 16.7024 
 
 Surface and Volume Properties
  Accessible surface: 684.841  Positive charged surface: 528.683  Negative charged surface: 156.159  Volume: 391.125
  Hydrophobic surface: 620.123  Hydrophilic surface: 64.718
 
 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.