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


PUBCHEM-ZINC00696773

MMsINC code: MMs02730232

Type: Neutral
Formula: C24H28N2O2
SMILES:   O1C(CN(CC1C)C(=O)CC(Cc1ccccc1)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C24H28N2O2/c1-17-15-26(16-18(2)28-17)24(27)13-20(12-19-8-4-3-5-9-19)22-14-25-23-11-7-6-10-21(22)23/h3-11,14,17-18,20,25H,12-13,15-16H2,1-2H3/t17-,18+,20-/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)=86.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.62159  SlogP: 4.52007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115444  Sterimol/B1: 3.95639  Sterimol/B2: 4.14135  Sterimol/B3: 5.13363
  Sterimol/B4: 7.07242  Sterimol/L: 15.7032 
 
 Surface and Volume Properties
  Accessible surface: 666.071  Positive charged surface: 445.309  Negative charged surface: 218.333  Volume: 389.375
  Hydrophobic surface: 559.451  Hydrophilic surface: 106.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.