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


NCID-ZINC04416272

 MMsINC code: MMs02386108
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CCN1CCC(C)C1C
InChI:   InChI=1/C22H31NO2/c1-17-13-14-23(18(17)2)15-16-25-22(24)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9-11,17-18,20-21H,4,8,12-16H2,1-2H3/t17-,18-,20+,21+/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)=85.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.31884  SlogP: 4.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126374  Sterimol/B1: 2.43174  Sterimol/B2: 5.53183  Sterimol/B3: 6.04986
  Sterimol/B4: 6.71144  Sterimol/L: 16.2647 
 
 Surface and Volume Properties
  Accessible surface: 629.477  Positive charged surface: 459.959  Negative charged surface: 169.518  Volume: 364
  Hydrophobic surface: 551.553  Hydrophilic surface: 77.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02386109
NCID-ZINC04416272