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


CHEMDIV-ZINC04902485

 MMsINC code: MMs00962443
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(c2c(cccc2)C1=O)C(=O)NC(CC)C
InChI:   InChI=1/C21H22N2O4/c1-3-13(2)22-20(24)19-15-6-4-5-7-16(15)21(25)23(19)11-14-8-9-17-18(10-14)27-12-26-17/h4-10,13,19H,3,11-12H2,1-2H3,(H,22,24)/t13-,19+/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)=86.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.29918  SlogP: 3.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104182  Sterimol/B1: 2.31579  Sterimol/B2: 3.18103  Sterimol/B3: 4.61217
  Sterimol/B4: 10.9966  Sterimol/L: 16.0725 
 
 Surface and Volume Properties
  Accessible surface: 610.422  Positive charged surface: 385.393  Negative charged surface: 225.028  Volume: 350.125
  Hydrophobic surface: 455.363  Hydrophilic surface: 155.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.