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


ASINEX-ZINC00798554

 MMsINC code: MMs00169013
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)NCc1cccnc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H25N3O2/c29-24(27-18-19-5-4-14-26-17-19)22-12-15-28(16-13-22)25(30)23-10-8-21(9-11-23)20-6-2-1-3-7-20/h1-11,14,17,22H,12-13,15-16,18H2,(H,27,29)

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)=102.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.84259  SlogP: 4.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605366  Sterimol/B1: 3.4586  Sterimol/B2: 3.50944  Sterimol/B3: 3.79265
  Sterimol/B4: 9.1936  Sterimol/L: 19.0079 
 
 Surface and Volume Properties
  Accessible surface: 709.092  Positive charged surface: 445.75  Negative charged surface: 253.743  Volume: 396.625
  Hydrophobic surface: 617.307  Hydrophilic surface: 91.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.