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


CHEMSTAR-ZINC04109032

 MMsINC code: MMs01103412
Type: Neutral
Formula: C22H29NO
SMILES:   OC1(CCC)C(C)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-4-15-22(24)16(2)20(18-11-7-5-8-12-18)23-21(17(22)3)19-13-9-6-10-14-19/h5-14,16-17,20-21,23-24H,4,15H2,1-3H3/t16-,17+,20-,21-,22-/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)=177.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -4.69086  SlogP: 5.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231076  Sterimol/B1: 2.33817  Sterimol/B2: 3.34264  Sterimol/B3: 4.66677
  Sterimol/B4: 10.9396  Sterimol/L: 13.0018 
 
 Surface and Volume Properties
  Accessible surface: 551.153  Positive charged surface: 343.789  Negative charged surface: 207.364  Volume: 345.25
  Hydrophobic surface: 469.853  Hydrophilic surface: 81.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01103413
CHEMSTAR-ZINC04109032