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


PUBCHEM-ZINC04102220

 MMsINC code: MMs03091713
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C(=O)C)C1C23C(Nc4c2cccc4)C2N4C(C1C(C2)C(CC)C4O)C3
InChI:   InChI=1/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17+,18-,19+,20+,21+/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)=285.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.17626  SlogP: 2.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134315  Sterimol/B1: 2.47158  Sterimol/B2: 5.16018  Sterimol/B3: 5.24529
  Sterimol/B4: 6.54446  Sterimol/L: 15.0176 
 
 Surface and Volume Properties
  Accessible surface: 565.041  Positive charged surface: 381.177  Negative charged surface: 183.864  Volume: 336.5
  Hydrophobic surface: 444.942  Hydrophilic surface: 120.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.