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


CHEMDIV-ZINC03614335

 MMsINC code: MMs00911240
Type: Ionized
Formula: C23H29N2O3+
SMILES:   O1c2cc(ccc2OC1)C([NH+]1CCCCC1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28N2O3/c1-16(2)17-6-9-19(10-7-17)24-23(26)22(25-12-4-3-5-13-25)18-8-11-20-21(14-18)28-15-27-20/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3,(H,24,26)/p+1/t22-/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)=75.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -5.44198  SlogP: 3.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067798  Sterimol/B1: 3.54708  Sterimol/B2: 4.23849  Sterimol/B3: 6.75373
  Sterimol/B4: 7.19119  Sterimol/L: 17.2664 
 
 Surface and Volume Properties
  Accessible surface: 683.495  Positive charged surface: 492.781  Negative charged surface: 190.714  Volume: 390.875
  Hydrophobic surface: 560.483  Hydrophilic surface: 123.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00911239
CHEMDIV-ZINC03614335