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


PUBCHEM-ZINC02383713

 MMsINC code: MMs02886299
Type: Neutral
Formula: C22H22N2O
SMILES:   O=C(Nc1ccc(cc1)CC)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C22H22N2O/c1-2-15-11-13-16(14-12-15)23-22(25)21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3,5,7,9,11-14H,2,4,6,8,10H2,1H3,(H,23,25)

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)=85.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -6.02136  SlogP: 4.92821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049648  Sterimol/B1: 2.47883  Sterimol/B2: 4.46629  Sterimol/B3: 6.03333
  Sterimol/B4: 6.17836  Sterimol/L: 16.3271 
 
 Surface and Volume Properties
  Accessible surface: 601.864  Positive charged surface: 377.493  Negative charged surface: 219.65  Volume: 337
  Hydrophobic surface: 528.099  Hydrophilic surface: 73.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.