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


IBS-ZINC02094367

 MMsINC code: MMs01783116
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2cc(C)c(cc2)C)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-12-7-8-14(11-13(12)2)22-19(25)17-9-10-18(24)23(17)20-15-5-3-4-6-16(15)21(26)27-20/h3-8,11,17,20H,9-10H2,1-2H3,(H,22,25)/t17-,20+/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)=86.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -5.01312  SlogP: 3.19764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072315  Sterimol/B1: 2.54234  Sterimol/B2: 4.79261  Sterimol/B3: 5.46792
  Sterimol/B4: 5.54749  Sterimol/L: 17.8677 
 
 Surface and Volume Properties
  Accessible surface: 613.759  Positive charged surface: 352.169  Negative charged surface: 261.59  Volume: 343.75
  Hydrophobic surface: 500.505  Hydrophilic surface: 113.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.