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


PUBCHEM-ZINC05700264

 MMsINC code: MMs03352914
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C(=O)C1C2N(C(CC1CC(=O)c1ccccc1)CC2)C)C
InChI:   InChI=1/C18H23NO3/c1-19-14-8-9-15(19)17(18(21)22-2)13(10-14)11-16(20)12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/t13-,14+,15-,17+/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)=90.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.61357  SlogP: 2.5313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854881  Sterimol/B1: 2.59626  Sterimol/B2: 4.20781  Sterimol/B3: 4.50542
  Sterimol/B4: 6.06392  Sterimol/L: 15.2138 
 
 Surface and Volume Properties
  Accessible surface: 532.59  Positive charged surface: 388.403  Negative charged surface: 144.186  Volume: 301.375
  Hydrophobic surface: 487.893  Hydrophilic surface: 44.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03352915
PUBCHEM-ZINC05700264