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


ENAMINE-ZINC02661981

 MMsINC code: MMs01282810
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CC(CCC1)C
InChI:   InChI=1/C23H31NO2/c1-18-9-8-14-24(15-18)16-21(25)17-26-23(20-11-4-3-5-12-20)22-13-7-6-10-19(22)2/h3-7,10-13,18,21,23,25H,8-9,14-17H2,1-2H3/p+1/t18-,21+,23+/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)=72.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.36978  SlogP: 2.87222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131704  Sterimol/B1: 2.40838  Sterimol/B2: 3.37917  Sterimol/B3: 6.85855
  Sterimol/B4: 8.35339  Sterimol/L: 16.5673 
 
 Surface and Volume Properties
  Accessible surface: 672.026  Positive charged surface: 465.604  Negative charged surface: 206.422  Volume: 385.75
  Hydrophobic surface: 611.467  Hydrophilic surface: 60.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01282809
ENAMINE-ZINC02661981