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


CHEMBRIDGE-ZINC01159846

 MMsINC code: MMs00675667
Type: Neutral
Formula: C20H27NO
SMILES:   O=C(NC1C2CC3CC1CC(C2)C3)C(CC)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-2-18(15-6-4-3-5-7-15)20(22)21-19-16-9-13-8-14(11-16)12-17(19)10-13/h3-7,13-14,16-19H,2,8-12H2,1H3,(H,21,22)/t13-,14+,16-,17+,18-,19-/m0/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)=63.4976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -5.01051  SlogP: 4.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120179  Sterimol/B1: 2.37835  Sterimol/B2: 3.91545  Sterimol/B3: 3.96537
  Sterimol/B4: 6.78236  Sterimol/L: 14.9361 
 
 Surface and Volume Properties
  Accessible surface: 543.193  Positive charged surface: 389.041  Negative charged surface: 154.153  Volume: 314.625
  Hydrophobic surface: 504.297  Hydrophilic surface: 38.896
 
 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.