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


IBS-ZINC05205095

 MMsINC code: MMs01929496
Type: Neutral
Formula: C23H38ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(CCC(C)C)C1CC(OCC1)(C)C)C
InChI:   InChI=1/C23H38ClNO/c1-17(2)6-7-20(21-13-15-26-23(4,5)16-21)12-14-25-18(3)19-8-10-22(24)11-9-19/h8-11,17-18,20-21,25H,6-7,12-16H2,1-5H3/t18-,20-,21+/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)=82.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.016 g/mol  logS: -6.59229  SlogP: 6.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113886  Sterimol/B1: 2.28814  Sterimol/B2: 3.7728  Sterimol/B3: 4.08002
  Sterimol/B4: 10.8002  Sterimol/L: 18.4114 
 
 Surface and Volume Properties
  Accessible surface: 704.118  Positive charged surface: 452.167  Negative charged surface: 251.951  Volume: 409.375
  Hydrophobic surface: 591.241  Hydrophilic surface: 112.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01929497
IBS-ZINC05205095