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


IBS-ZINC05219180

 MMsINC code: MMs01932553
Type: Ionized
Formula: C16H23N2O2+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CCCCC2)cc1
InChI:   InChI=1/C16H22N2O2/c1-20-12-5-6-15-13(9-12)14(10-17-15)16(19)11-18-7-3-2-4-8-18/h5-6,9-10,16-17,19H,2-4,7-8,11H2,1H3/p+1/t16-/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)=39.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -2.12383  SlogP: 1.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595544  Sterimol/B1: 2.57438  Sterimol/B2: 3.37216  Sterimol/B3: 3.70174
  Sterimol/B4: 7.75088  Sterimol/L: 15.5945 
 
 Surface and Volume Properties
  Accessible surface: 545.384  Positive charged surface: 419.518  Negative charged surface: 120.163  Volume: 284.375
  Hydrophobic surface: 441.794  Hydrophilic surface: 103.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01932552
IBS-ZINC05219180