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


IBS-ZINC00488833

 MMsINC code: MMs01737588
Type: Neutral
Formula: C17H22N4O3
SMILES:   O(C)c1cc2c3N=CN(CCCN(C)C)C(=O)c3[nH]c2cc1OC
InChI:   InChI=1/C17H22N4O3/c1-20(2)6-5-7-21-10-18-15-11-8-13(23-3)14(24-4)9-12(11)19-16(15)17(21)22/h8-10,19H,5-7H2,1-4H3

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)=61.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -2.62498  SlogP: 2.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380565  Sterimol/B1: 2.43909  Sterimol/B2: 3.30272  Sterimol/B3: 4.97366
  Sterimol/B4: 6.23043  Sterimol/L: 18.4695 
 
 Surface and Volume Properties
  Accessible surface: 606.13  Positive charged surface: 499.042  Negative charged surface: 101.063  Volume: 317.375
  Hydrophobic surface: 488.078  Hydrophilic surface: 118.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01737589
IBS-ZINC00488833