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


ASINEX-ZINC04984424

 MMsINC code: MMs00422185
Type: Neutral
Formula: C18H25N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)CN1C2CC(=O)NCC1CCC2
InChI:   InChI=1/C18H25N3O3/c1-24-16-7-5-13(6-8-16)10-19-18(23)12-21-14-3-2-4-15(21)11-20-17(22)9-14/h5-8,14-15H,2-4,9-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+/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)=170.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -2.43676  SlogP: 1.3208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698319  Sterimol/B1: 2.94366  Sterimol/B2: 3.40479  Sterimol/B3: 4.63493
  Sterimol/B4: 5.47839  Sterimol/L: 18.7737 
 
 Surface and Volume Properties
  Accessible surface: 588.148  Positive charged surface: 429.195  Negative charged surface: 158.953  Volume: 318.125
  Hydrophobic surface: 472.582  Hydrophilic surface: 115.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00422186
ASINEX-ZINC04984424