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


ENAMINE-ZINC03237870

 MMsINC code: MMs01323068
Type: Neutral
Formula: C24H24N6O10
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)C(OCC(=O)C=1C(
=O)N(C)C(=O)N(C)C=1N)=O
InChI:   InChI=1/C24H24N6O10/c1-27-17(25)15(19(33)29(3)23(27)37)13(31)9-39-21(35)11-5-7-12(8-6-11)22(36)40-10-14(32)16-18(26)28(2)24(38)30(4)20(16)34/h5-8H,9-10,25-26H2,1-4H3

Download   format file 
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)=63.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.488 g/mol  logS: -4.14352  SlogP: -1.4734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00335614  Sterimol/B1: 2.22739  Sterimol/B2: 2.53892  Sterimol/B3: 3.04106
  Sterimol/B4: 9.03979  Sterimol/L: 25.2868 
 
 Surface and Volume Properties
  Accessible surface: 831.132  Positive charged surface: 595.522  Negative charged surface: 235.61  Volume: 464.75
  Hydrophobic surface: 483.64  Hydrophilic surface: 347.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.