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


CHEMDIV-ZINC06750503

 MMsINC code: MMs01013297
Type: Neutral
Formula: C18H21N5O2
SMILES:   O=C1N(N=C(n2c1ncc2)C)CCCC(=O)NCCc1ccccc1
InChI:   InChI=1/C18H21N5O2/c1-14-21-23(18(25)17-20-11-13-22(14)17)12-5-8-16(24)19-10-9-15-6-3-2-4-7-15/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,19,24)

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)=74.7964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -2.5909  SlogP: 1.65947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523532  Sterimol/B1: 2.20793  Sterimol/B2: 3.63693  Sterimol/B3: 4.02797
  Sterimol/B4: 6.7012  Sterimol/L: 20.1736 
 
 Surface and Volume Properties
  Accessible surface: 638.224  Positive charged surface: 427.63  Negative charged surface: 210.595  Volume: 332
  Hydrophobic surface: 498.44  Hydrophilic surface: 139.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.