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


IBS-ZINC04039829

 MMsINC code: MMs01876677
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H20N2O2/c1-22-17-9-12-7-8-20-19(14(12)10-18(17)23-2)15-11-21-16-6-4-3-5-13(15)16/h3-6,9-11,19-21H,7-8H2,1-2H3/t19-/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)=96.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.46781  SlogP: 3.51567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121366  Sterimol/B1: 3.31529  Sterimol/B2: 3.70331  Sterimol/B3: 4.23632
  Sterimol/B4: 7.78834  Sterimol/L: 14.2521 
 
 Surface and Volume Properties
  Accessible surface: 532.389  Positive charged surface: 390.791  Negative charged surface: 138.357  Volume: 303.75
  Hydrophobic surface: 452.842  Hydrophilic surface: 79.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01876678
IBS-ZINC04039829