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


ENAMINE-ZINC03455250

 MMsINC code: MMs01453588
Type: Neutral
Formula: C23H26N4O4
SMILES:   O1CCOc2c1cc(cc2)C1(NC(=O)N(CN2CCN(CC2)c2ccccc2)C1=O)C
InChI:   InChI=1/C23H26N4O4/c1-23(17-7-8-19-20(15-17)31-14-13-30-19)21(28)27(22(29)24-23)16-25-9-11-26(12-10-25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,24,29)/t23-/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)=147.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -3.85318  SlogP: 2.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050352  Sterimol/B1: 2.1283  Sterimol/B2: 3.00736  Sterimol/B3: 5.12884
  Sterimol/B4: 6.16369  Sterimol/L: 21.6845 
 
 Surface and Volume Properties
  Accessible surface: 684.028  Positive charged surface: 473.812  Negative charged surface: 210.216  Volume: 393.5
  Hydrophobic surface: 555.739  Hydrophilic surface: 128.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.