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


CHEMDIV-ZINC04686555

 MMsINC code: MMs00942008
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(C(C)c2ccccc2)C(CC1)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C22H32N2O2/c1-15-9-8-12-19(16(15)2)23-21(26)22(4)14-13-20(25)24(22)17(3)18-10-6-5-7-11-18/h5-7,10-11,15-17,19H,8-9,12-14H2,1-4H3,(H,23,26)/t15-,16-,17+,19-,22+/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)=92.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.67267  SlogP: 4.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157173  Sterimol/B1: 4.01094  Sterimol/B2: 4.54998  Sterimol/B3: 4.86675
  Sterimol/B4: 5.25476  Sterimol/L: 15.8499 
 
 Surface and Volume Properties
  Accessible surface: 597.694  Positive charged surface: 382.955  Negative charged surface: 214.739  Volume: 371.625
  Hydrophobic surface: 492.27  Hydrophilic surface: 105.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.