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


CHEMDIV-ZINC02467147

 MMsINC code: MMs00878560
Type: Neutral
Formula: C18H23N5O2
SMILES:   O=C1N(CCCCCC)C(=O)Nc2nc3cc(N(C)C)ccc3nc12
InChI:   InChI=1/C18H23N5O2/c1-4-5-6-7-10-23-17(24)15-16(21-18(23)25)20-14-11-12(22(2)3)8-9-13(14)19-15/h8-9,11H,4-7,10H2,1-3H3,(H,20,21,25)

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)=66.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -3.59734  SlogP: 3.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335558  Sterimol/B1: 2.30799  Sterimol/B2: 3.21708  Sterimol/B3: 5.15533
  Sterimol/B4: 5.77857  Sterimol/L: 20.8649 
 
 Surface and Volume Properties
  Accessible surface: 623.758  Positive charged surface: 463.886  Negative charged surface: 159.871  Volume: 332.375
  Hydrophobic surface: 441.918  Hydrophilic surface: 181.84
 
 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.