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


IFLAB-ZINC05153732

 MMsINC code: MMs02075425
Type: Neutral
Formula: C21H20N2O4
SMILES:   O=C1N2CCCc3cc(NC(=O)c4ccccc4C(OC)=O)cc(c23)C1C
InChI:   InChI=1/C21H20N2O4/c1-12-17-11-14(10-13-6-5-9-23(18(13)17)20(12)25)22-19(24)15-7-3-4-8-16(15)21(26)27-2/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,22,24)/t12-/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)=101.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.60398  SlogP: 3.12177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178577  Sterimol/B1: 2.13668  Sterimol/B2: 4.71244  Sterimol/B3: 6.09228
  Sterimol/B4: 7.8002  Sterimol/L: 16.3417 
 
 Surface and Volume Properties
  Accessible surface: 620.015  Positive charged surface: 431.26  Negative charged surface: 188.755  Volume: 339.5
  Hydrophobic surface: 502.772  Hydrophilic surface: 117.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.