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


PUBCHEM-ZINC03346224

 MMsINC code: MMs03012086
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C(=O)c1ccccc1NCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C25H25N3O3/c1-3-28-22-12-8-6-9-18(22)20-15-17(13-14-23(20)28)27-24(29)16-26-21-11-7-5-10-19(21)25(30)31-4-2/h5-15,26H,3-4,16H2,1-2H3,(H,27,29)

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)=117.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -6.24451  SlogP: 5.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245272  Sterimol/B1: 3.32984  Sterimol/B2: 3.37876  Sterimol/B3: 4.51179
  Sterimol/B4: 7.68793  Sterimol/L: 19.552 
 
 Surface and Volume Properties
  Accessible surface: 737.062  Positive charged surface: 461.866  Negative charged surface: 264.675  Volume: 408.75
  Hydrophobic surface: 611.302  Hydrophilic surface: 125.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.