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


ASINEX-ZINC00499446

 MMsINC code: MMs00137434
Type: Neutral
Formula: C18H21N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)CCCCN3c1ccc(cc1)C)C
InChI:   InChI=1/C18H21N5O2/c1-12-6-8-13(9-7-12)22-10-4-5-11-23-14-15(19-17(22)23)20(2)18(25)21(3)16(14)24/h6-9H,4-5,10-11H2,1-3H3

Download   format file 
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)=35.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -4.06764  SlogP: 3.03162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645586  Sterimol/B1: 2.50829  Sterimol/B2: 3.1702  Sterimol/B3: 4.28989
  Sterimol/B4: 7.90261  Sterimol/L: 16.0202 
 
 Surface and Volume Properties
  Accessible surface: 564.34  Positive charged surface: 409.737  Negative charged surface: 154.604  Volume: 320.875
  Hydrophobic surface: 465.472  Hydrophilic surface: 98.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.