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


PUBCHEM-ZINC05897113

 MMsINC code: MMs03434111
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)Nc1c2CCCCc2ccc1
InChI:   InChI=1/C21H28N2O/c24-20(22-19-7-3-5-17-4-1-2-6-18(17)19)23-21-11-14-8-15(12-21)10-16(9-14)13-21/h3,5,7,14-16H,1-2,4,6,8-13H2,(H2,22,23,24)/t14-,15+,16-,21-

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)=60.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -5.81746  SlogP: 4.65564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613475  Sterimol/B1: 2.54861  Sterimol/B2: 3.5066  Sterimol/B3: 4.3001
  Sterimol/B4: 7.13033  Sterimol/L: 16.3512 
 
 Surface and Volume Properties
  Accessible surface: 569.574  Positive charged surface: 435.7  Negative charged surface: 133.874  Volume: 328.75
  Hydrophobic surface: 532.781  Hydrophilic surface: 36.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.