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


PUBCHEM-ZINC04475752

 MMsINC code: MMs03124668
Type: Neutral
Formula: C19H18N2O2
SMILES:   OC1(CC(c2c([nH]nc2O)C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H18N2O2/c22-18-17-15(13-7-3-1-4-8-13)11-19(23,12-16(17)20-21-18)14-9-5-2-6-10-14/h1-10,15,23H,11-12H2,(H2,20,21,22)/t15-,19+/m0/s1

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)=91.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -3.55164  SlogP: 3.39267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133663  Sterimol/B1: 2.27185  Sterimol/B2: 3.51091  Sterimol/B3: 4.12168
  Sterimol/B4: 7.5431  Sterimol/L: 14.2533 
 
 Surface and Volume Properties
  Accessible surface: 523.138  Positive charged surface: 315.063  Negative charged surface: 208.075  Volume: 295.25
  Hydrophobic surface: 383.058  Hydrophilic surface: 140.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03124669
PUBCHEM-ZINC04475752