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


NCID-ZINC01625233

 MMsINC code: MMs02272047
Type: Neutral
Formula: C28H23N5O5
SMILES:   O(CC(OC(=O)c1ccccc1)Cn1c2c(nc1)N=C(NC2=O)NC(=O)c1ccccc1)c1cc
ccc1
InChI:   InChI=1/C28H23N5O5/c34-25(19-10-4-1-5-11-19)31-28-30-24-23(26(35)32-28)33(18-29-24)16-22(17-37-21-14-8-3-9-15-21)38-27(36)20-12-6-2-7-13-20/h1-15,18,22H,16-17H2,(H2,30,31,32,34,35)/t22-/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)=80.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.522 g/mol  logS: -7.17108  SlogP: 3.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574646  Sterimol/B1: 3.71487  Sterimol/B2: 4.82115  Sterimol/B3: 4.85138
  Sterimol/B4: 8.79919  Sterimol/L: 22.8531 
 
 Surface and Volume Properties
  Accessible surface: 828.536  Positive charged surface: 466.045  Negative charged surface: 362.49  Volume: 467.75
  Hydrophobic surface: 646.649  Hydrophilic surface: 181.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.