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


ENAMINE-ZINC05271660

 MMsINC code: MMs01606853
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C(=O)c1nc2n(c1)C=CC(=C2)C)C(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)
C
InChI:   InChI=1/C21H23N3O5/c1-6-28-21(27)17-12(3)18(22-13(17)4)19(25)14(5)29-20(26)15-10-24-8-7-11(2)9-16(24)23-15/h7-10,14,22H,6H2,1-5H3/t14-/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)=97.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -3.68617  SlogP: 3.32054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251096  Sterimol/B1: 3.0204  Sterimol/B2: 3.27705  Sterimol/B3: 4.7152
  Sterimol/B4: 6.46114  Sterimol/L: 22.4989 
 
 Surface and Volume Properties
  Accessible surface: 718.433  Positive charged surface: 423.56  Negative charged surface: 294.873  Volume: 375
  Hydrophobic surface: 526.421  Hydrophilic surface: 192.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.