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


ASINEX-ZINC02733968

 MMsINC code: MMs00276945
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(NCCCn1ccnc1)Cc1ccc(cc1)C
InChI:   InChI=1/C15H19N3O/c1-13-3-5-14(6-4-13)11-15(19)17-7-2-9-18-10-8-16-12-18/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,17,19)

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)=36.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.56074  SlogP: 2.20689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380038  Sterimol/B1: 2.33376  Sterimol/B2: 3.67709  Sterimol/B3: 3.71684
  Sterimol/B4: 4.41135  Sterimol/L: 18.8894 
 
 Surface and Volume Properties
  Accessible surface: 546.815  Positive charged surface: 393.522  Negative charged surface: 153.293  Volume: 268.75
  Hydrophobic surface: 466.788  Hydrophilic surface: 80.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.