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


PUBCHEM-ZINC04264578

 MMsINC code: MMs03109310
Type: Neutral
Formula: C19H18N4O2
SMILES:   o1cc(cc1)-c1nc(NCCc2c3cc(OC)ccc3[nH]c2)ccn1
InChI:   InChI=1/C19H18N4O2/c1-24-15-2-3-17-16(10-15)13(11-22-17)4-7-20-18-5-8-21-19(23-18)14-6-9-25-12-14/h2-3,5-6,8-12,22H,4,7H2,1H3,(H,20,21,23)

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)=49.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.84942  SlogP: 3.88107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588047  Sterimol/B1: 2.53458  Sterimol/B2: 3.46634  Sterimol/B3: 5.10679
  Sterimol/B4: 8.61608  Sterimol/L: 18.8275 
 
 Surface and Volume Properties
  Accessible surface: 620.924  Positive charged surface: 393.947  Negative charged surface: 221.419  Volume: 322.5
  Hydrophobic surface: 490.922  Hydrophilic surface: 130.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.