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


ASINEX-ZINC04945680

 MMsINC code: MMs00410714
Type: Neutral
Formula: C20H26N6O4
SMILES:   O1CCN(CC1)CCNc1nc2N(C)C(=O)NC(=O)c2n1CC(O)c1ccccc1
InChI:   InChI=1/C20H26N6O4/c1-24-17-16(18(28)23-20(24)29)26(13-15(27)14-5-3-2-4-6-14)19(22-17)21-7-8-25-9-11-30-12-10-25/h2-6,15,27H,7-13H2,1H3,(H,21,22)(H,23,28,29)/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)=39.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.466 g/mol  logS: -2.94725  SlogP: 1.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338104  Sterimol/B1: 2.48538  Sterimol/B2: 2.63928  Sterimol/B3: 3.77282
  Sterimol/B4: 12.4879  Sterimol/L: 16.6882 
 
 Surface and Volume Properties
  Accessible surface: 686.115  Positive charged surface: 512.626  Negative charged surface: 173.489  Volume: 383
  Hydrophobic surface: 508.46  Hydrophilic surface: 177.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00410715
ASINEX-ZINC04945680