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


BACHEM-ZINC04899585

MMsINC code: MMs00485064

Type: Neutral
Formula: C25H23N3O2
SMILES:   OC(=O)C(N)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c26-23(24(29)30)16-22-17-28(18-27-22)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,23H,16,26H2,(H,29,30)/t23-/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)=164.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.06196  SlogP: 3.98917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340429  Sterimol/B1: 2.35562  Sterimol/B2: 5.67336  Sterimol/B3: 6.54049
  Sterimol/B4: 9.02793  Sterimol/L: 15.2307 
 
 Surface and Volume Properties
  Accessible surface: 644.722  Positive charged surface: 397.055  Negative charged surface: 247.666  Volume: 389.375
  Hydrophobic surface: 491.95  Hydrophilic surface: 152.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00485065
BACHEM-ZINC04899585