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


ASINEX-ZINC04968585

 MMsINC code: MMs00417586
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(C)c1cc(OC)ccc1CNC(=O)CN1CC(CC(C1)C)C
InChI:   InChI=1/C18H28N2O3/c1-13-7-14(2)11-20(10-13)12-18(21)19-9-15-5-6-16(22-3)8-17(15)23-4/h5-6,8,13-14H,7,9-12H2,1-4H3,(H,19,21)/t13-,14-/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)=81.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.68735  SlogP: 2.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684926  Sterimol/B1: 2.15277  Sterimol/B2: 3.33672  Sterimol/B3: 5.96488
  Sterimol/B4: 6.12609  Sterimol/L: 18.8739 
 
 Surface and Volume Properties
  Accessible surface: 619.758  Positive charged surface: 505.811  Negative charged surface: 113.947  Volume: 331.25
  Hydrophobic surface: 531.293  Hydrophilic surface: 88.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00417587
ASINEX-ZINC04968585