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


NCID-ZINC04404504

 MMsINC code: MMs02385223
Type: Ionized
Formula: C22H32NO2+
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CC[NH+]1C(CCC1C)C
InChI:   InChI=1/C22H31NO2/c1-17-13-14-18(2)23(17)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/p+1/t17-,18-,20-,21-/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)=62.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.503 g/mol  logS: -4.41989  SlogP: 3.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139609  Sterimol/B1: 3.72975  Sterimol/B2: 4.92365  Sterimol/B3: 6.18197
  Sterimol/B4: 6.27542  Sterimol/L: 15.6981 
 
 Surface and Volume Properties
  Accessible surface: 629.375  Positive charged surface: 462.759  Negative charged surface: 166.616  Volume: 371.5
  Hydrophobic surface: 546.565  Hydrophilic surface: 82.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02385222
NCID-ZINC04404504