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


CHEMDIV-ZINC04791068

 MMsINC code: MMs00956065
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C25H25N3O2/c1-4-21(18-8-6-5-7-9-18)25(29)27-24-23(19-10-12-20(30-3)13-11-19)26-22-16-17(2)14-15-28(22)24/h5-16,21H,4H2,1-3H3,(H,27,29)/t21-/m0/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)=139.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.45139  SlogP: 5.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637151  Sterimol/B1: 2.18449  Sterimol/B2: 2.93109  Sterimol/B3: 4.88686
  Sterimol/B4: 12.5684  Sterimol/L: 16.7455 
 
 Surface and Volume Properties
  Accessible surface: 698.071  Positive charged surface: 438.184  Negative charged surface: 259.887  Volume: 398.875
  Hydrophobic surface: 635.439  Hydrophilic surface: 62.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.