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


NANOSIN-ZINC01511466

 MMsINC code: MMs02197005
Type: Neutral
Formula: C23H28N4O5
SMILES:   O=C1N(C(N(O)C(=O)Nc2ccc(cc2)C)C(N1CC(OC)=O)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H28N4O5/c1-15-6-10-17(11-7-15)24-21(29)27(31)20-23(3,4)25(14-19(28)32-5)22(30)26(20)18-12-8-16(2)9-13-18/h6-13,20,31H,14H2,1-5H3,(H,24,29)/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)=139.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -4.89725  SlogP: 3.74644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224103  Sterimol/B1: 2.51397  Sterimol/B2: 2.52458  Sterimol/B3: 7.04884
  Sterimol/B4: 11.0554  Sterimol/L: 17.3391 
 
 Surface and Volume Properties
  Accessible surface: 708.533  Positive charged surface: 459.72  Negative charged surface: 248.813  Volume: 416.875
  Hydrophobic surface: 574.702  Hydrophilic surface: 133.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.