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


PUBCHEM-ZINC00755140

 MMsINC code: MMs02737693
Type: Neutral
Formula: C23H30N2O3
SMILES:   O1c2c(OCC1CN1CCN(CC1)Cc1ccc(OC(C)C)cc1)cccc2
InChI:   InChI=1/C23H30N2O3/c1-18(2)27-20-9-7-19(8-10-20)15-24-11-13-25(14-12-24)16-21-17-26-22-5-3-4-6-23(22)28-21/h3-10,18,21H,11-17H2,1-2H3/t21-/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)=130.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.0518  SlogP: 3.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676468  Sterimol/B1: 3.01698  Sterimol/B2: 3.85939  Sterimol/B3: 4.56747
  Sterimol/B4: 6.0386  Sterimol/L: 21.2963 
 
 Surface and Volume Properties
  Accessible surface: 701.298  Positive charged surface: 512.79  Negative charged surface: 188.508  Volume: 390
  Hydrophobic surface: 633.401  Hydrophilic surface: 67.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs02737694
PUBCHEM-ZINC00755140