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


NIH-ZINC04057243

 MMsINC code: MMs02529738
Type: Neutral
Formula: C20H18N2O3
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(O)=O)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H18N2O3/c1-21-11-15(12-7-5-6-10-16(12)21)18-17(20(24)25)13-8-3-4-9-14(13)19(23)22(18)2/h3-11,17-18H,1-2H3,(H,24,25)/t17-,18-/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)=79.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -3.4311  SlogP: 3.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432379  Sterimol/B1: 1.969  Sterimol/B2: 4.50865  Sterimol/B3: 5.76645
  Sterimol/B4: 8.04285  Sterimol/L: 13.072 
 
 Surface and Volume Properties
  Accessible surface: 533.515  Positive charged surface: 349.455  Negative charged surface: 181.587  Volume: 314.625
  Hydrophobic surface: 444.742  Hydrophilic surface: 88.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02529739
NIH-ZINC04057243