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


IBS-ZINC02127842

 MMsINC code: MMs01791854
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCC)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C24H30N2O5/c1-6-11-25-19-10-8-16-17(13-20(19)28)18(26-14(2)27)9-7-15-12-21(29-3)23(30-4)24(31-5)22(15)16/h8,10,12-13,18H,6-7,9,11H2,1-5H3,(H,25,28)(H,26,27)/t18-/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)=171.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.45345  SlogP: 2.93927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151093  Sterimol/B1: 3.94071  Sterimol/B2: 4.14491  Sterimol/B3: 5.2717
  Sterimol/B4: 9.95217  Sterimol/L: 18.4087 
 
 Surface and Volume Properties
  Accessible surface: 706.608  Positive charged surface: 546.729  Negative charged surface: 159.88  Volume: 414
  Hydrophobic surface: 579.662  Hydrophilic surface: 126.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.