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


ASINEX-ZINC04371128

 MMsINC code: MMs00327820
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC)N(C)C(=O)N(C)C2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H27N5O4/c1-6-21-19-22-17-16(18(27)24(5)20(28)23(17)4)25(19)10-14(26)11-29-15-8-7-12(2)13(3)9-15/h7-9,14,26H,6,10-11H2,1-5H3,(H,21,22)/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)=32.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.00376  SlogP: 2.27984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578718  Sterimol/B1: 2.26898  Sterimol/B2: 3.90122  Sterimol/B3: 4.32266
  Sterimol/B4: 11.5962  Sterimol/L: 18.5884 
 
 Surface and Volume Properties
  Accessible surface: 700.388  Positive charged surface: 512.74  Negative charged surface: 187.648  Volume: 383.375
  Hydrophobic surface: 545.525  Hydrophilic surface: 154.863
 
 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.