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


ENAMINE-ZINC06581153

 MMsINC code: MMs01676860
Type: Tautomer
Formula: C25H27N3O3
SMILES:   O(C)c1ccc(NC(=O)c2ccc(NC(=O)CN(Cc3ccccc3C)C)cc2)cc1
InChI:   InChI=1/C25H27N3O3/c1-18-6-4-5-7-20(18)16-28(2)17-24(29)26-21-10-8-19(9-11-21)25(30)27-22-12-14-23(31-3)15-13-22/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)

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)=151.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.74705  SlogP: 4.59282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348771  Sterimol/B1: 2.13178  Sterimol/B2: 4.79636  Sterimol/B3: 5.78906
  Sterimol/B4: 6.3348  Sterimol/L: 23.2322 
 
 Surface and Volume Properties
  Accessible surface: 744.002  Positive charged surface: 495.366  Negative charged surface: 248.636  Volume: 415.375
  Hydrophobic surface: 654.524  Hydrophilic surface: 89.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01676859
ENAMINE-ZINC06581153