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


CHEMDIV-ZINC03647670

 MMsINC code: MMs00913670
Type: Neutral
Formula: C25H25N3O3
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2)C(CC)C)c(cc1)C
InChI:   InChI=1/C25H25N3O3/c1-4-16(2)18-9-11-20(12-10-18)30-15-23(29)27-21-14-19(8-7-17(21)3)25-28-24-22(31-25)6-5-13-26-24/h5-14,16H,4,15H2,1-3H3,(H,27,29)/t16-/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)=122.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -9.37889  SlogP: 5.72922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182309  Sterimol/B1: 2.5286  Sterimol/B2: 4.85213  Sterimol/B3: 5.73318
  Sterimol/B4: 8.20062  Sterimol/L: 21.7424 
 
 Surface and Volume Properties
  Accessible surface: 736.927  Positive charged surface: 475.011  Negative charged surface: 261.916  Volume: 408
  Hydrophobic surface: 594.662  Hydrophilic surface: 142.265
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.