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


IFLAB-ZINC04279974

 MMsINC code: MMs02035858
Type: Neutral
Formula: C19H28N2O4
SMILES:   O1CCCC1CNC(CC(=O)Nc1ccc(cc1)CCCC)C(O)=O
InChI:   InChI=1/C19H28N2O4/c1-2-3-5-14-7-9-15(10-8-14)21-18(22)12-17(19(23)24)20-13-16-6-4-11-25-16/h7-10,16-17,20H,2-6,11-13H2,1H3,(H,21,22)(H,23,24)/t16-,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)=74.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -3.94627  SlogP: 2.57957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367327  Sterimol/B1: 2.34751  Sterimol/B2: 3.84136  Sterimol/B3: 4.44309
  Sterimol/B4: 7.64198  Sterimol/L: 18.795 
 
 Surface and Volume Properties
  Accessible surface: 672.492  Positive charged surface: 491.944  Negative charged surface: 180.549  Volume: 349.125
  Hydrophobic surface: 514.972  Hydrophilic surface: 157.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.