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


ASINEX-ZINC04240529

 MMsINC code: MMs00321202
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H27N3O3/c1-18-10-12-19(13-11-18)17-28(25(30)22-9-5-15-31-22)23(20-6-4-14-26-16-20)24(29)27-21-7-2-3-8-21/h4-6,9-16,21,23H,2-3,7-8,17H2,1H3,(H,27,29)/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)=130.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.05666  SlogP: 4.78742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287646  Sterimol/B1: 2.30643  Sterimol/B2: 4.42156  Sterimol/B3: 5.86487
  Sterimol/B4: 9.98443  Sterimol/L: 15.0028 
 
 Surface and Volume Properties
  Accessible surface: 633.659  Positive charged surface: 415.241  Negative charged surface: 218.419  Volume: 409.625
  Hydrophobic surface: 568.306  Hydrophilic surface: 65.353
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.