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


IBS-ZINC06624318

 MMsINC code: MMs01958355
Type: Neutral
Formula: C22H30N2O
SMILES:   O(CCN1CCCCC1c1cccnc1)c1cc(cc(c1)C)C(C)C
InChI:   InChI=1/C22H30N2O/c1-17(2)20-13-18(3)14-21(15-20)25-12-11-24-10-5-4-8-22(24)19-7-6-9-23-16-19/h6-7,9,13-17,22H,4-5,8,10-12H2,1-3H3/t22-/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)=86.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -4.57534  SlogP: 5.21492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673564  Sterimol/B1: 2.10641  Sterimol/B2: 2.50921  Sterimol/B3: 4.50941
  Sterimol/B4: 9.10144  Sterimol/L: 16.4554 
 
 Surface and Volume Properties
  Accessible surface: 647.312  Positive charged surface: 480.084  Negative charged surface: 167.227  Volume: 364
  Hydrophobic surface: 588.901  Hydrophilic surface: 58.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01958356
IBS-ZINC06624318