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


CHEMDIV-ZINC06796654

 MMsINC code: MMs01025444
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2cc(ccc2C)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C25H25N3O3/c1-17-12-13-18(2)20(16-17)27-22(29)11-7-15-28-24-21(10-6-14-26-24)31-23(25(28)30)19-8-4-3-5-9-19/h3-6,8-10,12-14,16,23H,7,11,15H2,1-2H3,(H,27,29)/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)=132.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.21573  SlogP: 4.67954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994015  Sterimol/B1: 2.89499  Sterimol/B2: 4.16426  Sterimol/B3: 5.25437
  Sterimol/B4: 8.17326  Sterimol/L: 17.1284 
 
 Surface and Volume Properties
  Accessible surface: 714.227  Positive charged surface: 458.938  Negative charged surface: 255.289  Volume: 403.5
  Hydrophobic surface: 632.899  Hydrophilic surface: 81.328
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.