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


IFLAB-ZINC02966398

 MMsINC code: MMs02004081
Type: Neutral
Formula: C23H29N2O4+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccc(OCC)cc1)CCCC2
InChI:   InChI=1/C23H29N2O4/c1-4-29-19-11-9-18(10-12-19)24-16-23(26,25-14-6-5-7-22(24)25)17-8-13-20(27-2)21(15-17)28-3/h8-13,15,26H,4-7,14,16H2,1-3H3/q+1/t23-/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)=130.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -4.12818  SlogP: 3.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177665  Sterimol/B1: 2.58912  Sterimol/B2: 4.82014  Sterimol/B3: 4.8552
  Sterimol/B4: 8.23783  Sterimol/L: 17.9362 
 
 Surface and Volume Properties
  Accessible surface: 686.737  Positive charged surface: 530.639  Negative charged surface: 156.097  Volume: 393.625
  Hydrophobic surface: 594.783  Hydrophilic surface: 91.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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: no related molecules available.