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


CHEMSTAR-ZINC02298936

 MMsINC code: MMs01080859
Type: Neutral
Formula: C18H26N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(C(=O)NCCN(CC)CC)C)C
InChI:   InChI=1/C18H26N4O2/c1-5-22(6-2)12-11-19-17(23)13(3)16-14-9-7-8-10-15(14)18(24)21(4)20-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,23)/t13-/m0/s1

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)=96.8571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -2.89403  SlogP: 1.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463643  Sterimol/B1: 2.98725  Sterimol/B2: 3.77482  Sterimol/B3: 4.74512
  Sterimol/B4: 6.78133  Sterimol/L: 17.5384 
 
 Surface and Volume Properties
  Accessible surface: 624.189  Positive charged surface: 455.807  Negative charged surface: 168.381  Volume: 335.625
  Hydrophobic surface: 483.588  Hydrophilic surface: 140.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01080860
CHEMSTAR-ZINC02298936