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


ASINEX-ZINC01379563

 MMsINC code: MMs00252150
Type: Neutral
Formula: C18H25N3O3
SMILES:   O1CCCC1CNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C18H25N3O3/c1-13-6-8-14(9-7-13)20-18(23)21-10-2-5-16(21)17(22)19-12-15-4-3-11-24-15/h6-9,15-16H,2-5,10-12H2,1H3,(H,19,22)(H,20,23)/t15-,16+/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)=79.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -3.21609  SlogP: 2.28652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513819  Sterimol/B1: 2.36783  Sterimol/B2: 3.42291  Sterimol/B3: 3.48019
  Sterimol/B4: 10.2143  Sterimol/L: 17.0731 
 
 Surface and Volume Properties
  Accessible surface: 631.693  Positive charged surface: 465.519  Negative charged surface: 166.175  Volume: 326.75
  Hydrophobic surface: 565.402  Hydrophilic surface: 66.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.