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


ENAMINE-ZINC02624962

 MMsINC code: MMs01258045
Type: Neutral
Formula: C23H32NO3+
SMILES:   OC1CCC([NH2+]CC(O)COC(c2ccc(cc2)C)c2ccccc2)CC1
InChI:   InChI=1/C23H31NO3/c1-17-7-9-19(10-8-17)23(18-5-3-2-4-6-18)27-16-22(26)15-24-20-11-13-21(25)14-12-20/h2-10,20-26H,11-16H2,1H3/p+1/t20-,21-,22-,23-/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)=72.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.03629  SlogP: 2.42432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576879  Sterimol/B1: 2.2804  Sterimol/B2: 3.21361  Sterimol/B3: 4.49895
  Sterimol/B4: 10.8552  Sterimol/L: 18.007 
 
 Surface and Volume Properties
  Accessible surface: 702.221  Positive charged surface: 494.931  Negative charged surface: 207.29  Volume: 391.375
  Hydrophobic surface: 609.319  Hydrophilic surface: 92.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01258046
ENAMINE-ZINC02624962