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


ENAMINE-ZINC03325069

 MMsINC code: MMs01372585
Type: Neutral
Formula: C24H28N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O3/c28-24(7-3-4-19-15-25-21-6-2-1-5-20(19)21)27-12-10-26(11-13-27)16-18-8-9-22-23(14-18)30-17-29-22/h1-2,5-6,8-9,14-15,25H,3-4,7,10-13,16-17H2/p+1

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)=76.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -3.60542  SlogP: 2.41297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711516  Sterimol/B1: 2.43894  Sterimol/B2: 3.25162  Sterimol/B3: 6.41394
  Sterimol/B4: 6.56472  Sterimol/L: 22.3183 
 
 Surface and Volume Properties
  Accessible surface: 725.944  Positive charged surface: 515.532  Negative charged surface: 205.424  Volume: 405.375
  Hydrophobic surface: 572.369  Hydrophilic surface: 153.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01372586
ENAMINE-ZINC03325069