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


IBS-ZINC02273499

 MMsINC code: MMs01820997
Type: Neutral
Formula: C19H25N3O4
SMILES:   O1CCN(CC1)CC=1N(C)C(=O)NC(C=1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C19H25N3O4/c1-3-26-18(23)16-15(13-22-9-11-25-12-10-22)21(2)19(24)20-17(16)14-7-5-4-6-8-14/h4-8,17H,3,9-13H2,1-2H3,(H,20,24)/t17-/m1/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)=87.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -2.92079  SlogP: 1.6276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115473  Sterimol/B1: 2.53321  Sterimol/B2: 3.20906  Sterimol/B3: 3.87992
  Sterimol/B4: 9.45391  Sterimol/L: 14.5685 
 
 Surface and Volume Properties
  Accessible surface: 577.552  Positive charged surface: 446.74  Negative charged surface: 130.812  Volume: 342
  Hydrophobic surface: 466.356  Hydrophilic surface: 111.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01820998
IBS-ZINC02273499