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


PUBCHEM-ZINC06757248

 MMsINC code: MMs03852925
Type: Neutral
Formula: C23H28N2O3
SMILES:   OCC(NC(=O)C1c2c(-c3c1cccc3)cccc2)C(=O)N(CCC)CCC
InChI:   InChI=1/C23H28N2O3/c1-3-13-25(14-4-2)23(28)20(15-26)24-22(27)21-18-11-7-5-9-16(18)17-10-6-8-12-19(17)21/h5-12,20-21,26H,3-4,13-15H2,1-2H3,(H,24,27)/t20-/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)=110.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.93782  SlogP: 2.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176726  Sterimol/B1: 2.56739  Sterimol/B2: 4.11236  Sterimol/B3: 6.88222
  Sterimol/B4: 7.62429  Sterimol/L: 16.3988 
 
 Surface and Volume Properties
  Accessible surface: 671.864  Positive charged surface: 432.355  Negative charged surface: 229.225  Volume: 385.5
  Hydrophobic surface: 547.36  Hydrophilic surface: 124.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.