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


ASINEX-ZINC04386216

 MMsINC code: MMs00330894
Type: Neutral
Formula: C21H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N(CC)CC)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C
InChI:   InChI=1/C21H29N5O4/c1-6-25(7-2)20-22-18-17(19(28)24(5)21(29)23(18)4)26(20)12-15(27)13-30-16-10-8-9-14(3)11-16/h8-11,15,27H,6-7,12-13H2,1-5H3/t15-/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)=72.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -3.988  SlogP: 2.38582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100782  Sterimol/B1: 2.13949  Sterimol/B2: 2.83081  Sterimol/B3: 5.8789
  Sterimol/B4: 11.0492  Sterimol/L: 18.2793 
 
 Surface and Volume Properties
  Accessible surface: 711.858  Positive charged surface: 517.417  Negative charged surface: 194.441  Volume: 402.125
  Hydrophobic surface: 554.549  Hydrophilic surface: 157.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.