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


PUBCHEM-ZINC03697186

 MMsINC code: MMs03046817
Type: Neutral
Formula: C19H18N4O2
SMILES:   OC(=O)c1cc(-n2nc(c3CCCCNc23)-c2ncccc2)ccc1
InChI:   InChI=1/C19H18N4O2/c24-19(25)13-6-5-7-14(12-13)23-18-15(8-1-3-11-21-18)17(22-23)16-9-2-4-10-20-16/h2,4-7,9-10,12,21H,1,3,8,11H2,(H,24,25)

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)=152.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -3.30916  SlogP: 3.38067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633579  Sterimol/B1: 2.47234  Sterimol/B2: 2.57907  Sterimol/B3: 3.9229
  Sterimol/B4: 9.92876  Sterimol/L: 15.3161 
 
 Surface and Volume Properties
  Accessible surface: 577.166  Positive charged surface: 375.881  Negative charged surface: 201.285  Volume: 316.5
  Hydrophobic surface: 436.709  Hydrophilic surface: 140.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03046818
PUBCHEM-ZINC03697186