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


CHEMDIV-ZINC05055283

 MMsINC code: MMs00984296
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(NC1CCCCCCC1)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C21H28N2O/c24-21(22-19-13-7-2-1-3-8-14-19)20(23-15-9-10-16-23)17-18-11-5-4-6-12-18/h4-6,9-12,15-16,19-20H,1-3,7-8,13-14,17H2,(H,22,24)/t20-/m1/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)=105.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.22563  SlogP: 4.59647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766769  Sterimol/B1: 3.40965  Sterimol/B2: 3.61598  Sterimol/B3: 3.80185
  Sterimol/B4: 6.52368  Sterimol/L: 16.4311 
 
 Surface and Volume Properties
  Accessible surface: 593.781  Positive charged surface: 394.154  Negative charged surface: 199.627  Volume: 343.875
  Hydrophobic surface: 556.414  Hydrophilic surface: 37.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.