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


IBS-ZINC04939495

 MMsINC code: MMs01908557
Type: Neutral
Formula: C22H29NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C22H29NO/c1-3-4-15-22(24)16-20(18-11-7-5-8-12-18)23-21(17(22)2)19-13-9-6-10-14-19/h5-14,17,20-21,23-24H,3-4,15-16H2,1-2H3/t17-,20+,21-,22+/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)=91.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -5.00431  SlogP: 5.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1708  Sterimol/B1: 2.67932  Sterimol/B2: 3.11525  Sterimol/B3: 5.09274
  Sterimol/B4: 9.99816  Sterimol/L: 15.1711 
 
 Surface and Volume Properties
  Accessible surface: 595.57  Positive charged surface: 363.024  Negative charged surface: 232.546  Volume: 347.375
  Hydrophobic surface: 517.39  Hydrophilic surface: 78.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01908558
IBS-ZINC04939495