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


CHEMBRIDGE-ZINC02997322

 MMsINC code: MMs00748553
Type: Neutral
Formula: C22H27NO
SMILES:   O=C(NC1CCCCC1)CC(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H27NO/c1-17-12-14-19(15-13-17)21(18-8-4-2-5-9-18)16-22(24)23-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20-21H,3,6-7,10-11,16H2,1H3,(H,23,24)/t21-/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)=66.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -5.06192  SlogP: 4.96592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821095  Sterimol/B1: 2.66466  Sterimol/B2: 3.35526  Sterimol/B3: 4.45789
  Sterimol/B4: 8.29064  Sterimol/L: 17.6709 
 
 Surface and Volume Properties
  Accessible surface: 621.556  Positive charged surface: 422.547  Negative charged surface: 199.01  Volume: 344.5
  Hydrophobic surface: 591.28  Hydrophilic surface: 30.276
 
 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.