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


PUBCHEM-ZINC05384749

 MMsINC code: MMs03254310
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H26N2O/c1-17(2)19-8-10-20(11-9-19)21(24)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3

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)=106.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.74401  SlogP: 4.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662443  Sterimol/B1: 2.52543  Sterimol/B2: 3.28495  Sterimol/B3: 4.61763
  Sterimol/B4: 7.64745  Sterimol/L: 17.1204 
 
 Surface and Volume Properties
  Accessible surface: 612.012  Positive charged surface: 419.694  Negative charged surface: 192.317  Volume: 343.25
  Hydrophobic surface: 532.915  Hydrophilic surface: 79.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03254311
PUBCHEM-ZINC05384749