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


PUBCHEM-ZINC03613198

 MMsINC code: MMs03022306
Type: Neutral
Formula: C18H24N2O3
SMILES:   O=C1N(CCN(CCO)C)C(=O)CC12CCCc1c2cccc1
InChI:   InChI=1/C18H24N2O3/c1-19(11-12-21)9-10-20-16(22)13-18(17(20)23)8-4-6-14-5-2-3-7-15(14)18/h2-3,5,7,21H,4,6,8-13H2,1H3/t18-/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)=65.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.56334  SlogP: 0.94367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995211  Sterimol/B1: 1.969  Sterimol/B2: 4.83564  Sterimol/B3: 5.10701
  Sterimol/B4: 6.09223  Sterimol/L: 16.2568 
 
 Surface and Volume Properties
  Accessible surface: 558.334  Positive charged surface: 399.805  Negative charged surface: 158.53  Volume: 311.125
  Hydrophobic surface: 453.547  Hydrophilic surface: 104.787
 
 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


MMs03022307
PUBCHEM-ZINC03613198