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


ASINEX-ZINC04317904

 MMsINC code: MMs00325371
Type: Neutral
Formula: C20H25N5O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)COCC=C)NCc1ccccc1)C
InChI:   InChI=1/C20H25N5O4/c1-4-10-29-13-15(26)12-25-16-17(23(2)20(28)24(3)18(16)27)22-19(25)21-11-14-8-6-5-7-9-14/h4-9,15,26H,1,10-13H2,2-3H3,(H,21,22)/t15-/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)=18.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -3.29076  SlogP: 2.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844668  Sterimol/B1: 2.56878  Sterimol/B2: 4.54421  Sterimol/B3: 4.82383
  Sterimol/B4: 9.39077  Sterimol/L: 15.321 
 
 Surface and Volume Properties
  Accessible surface: 713.3  Positive charged surface: 508.245  Negative charged surface: 205.055  Volume: 380.625
  Hydrophobic surface: 521.648  Hydrophilic surface: 191.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.