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


PUBCHEM-ZINC05819247

 MMsINC code: MMs03398370
Type: Neutral
Formula: C19H17N3O3
SMILES:   O(c1cc(ccc1)C1NC(Cc2[nH]cnc12)C(O)=O)c1ccccc1
InChI:   InChI=1/C19H17N3O3/c23-19(24)16-10-15-18(21-11-20-15)17(22-16)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-9,11,16-17,22H,10H2,(H,20,21)(H,23,24)/t16-,17+/m1/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)=111.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.76576  SlogP: 2.98577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283427  Sterimol/B1: 3.21754  Sterimol/B2: 4.7742  Sterimol/B3: 5.92851
  Sterimol/B4: 6.49839  Sterimol/L: 14.2049 
 
 Surface and Volume Properties
  Accessible surface: 562.206  Positive charged surface: 354.517  Negative charged surface: 207.688  Volume: 311.125
  Hydrophobic surface: 412.234  Hydrophilic surface: 149.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.