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


IFLAB-ZINC04335372

 MMsINC code: MMs02042827
Type: Ionized
Formula: C23H31N2O4+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C23H30N2O4/c1-17-6-4-5-7-21(17)25-12-10-24(11-13-25)15-20(27)16-29-22-9-8-19(18(2)26)14-23(22)28-3/h4-9,14,20,27H,10-13,15-16H2,1-3H3/p+1/t20-/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)=142.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -3.49993  SlogP: 1.35102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019634  Sterimol/B1: 2.07292  Sterimol/B2: 2.80055  Sterimol/B3: 4.10845
  Sterimol/B4: 8.02138  Sterimol/L: 22.9238 
 
 Surface and Volume Properties
  Accessible surface: 724.36  Positive charged surface: 528.536  Negative charged surface: 195.825  Volume: 407.75
  Hydrophobic surface: 618.461  Hydrophilic surface: 105.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02042826
IFLAB-ZINC04335372