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


PUBCHEM-ZINC00930958

 MMsINC code: MMs02743541
Type: Neutral
Formula: C29H31N3O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)Cc1cccnc1)cccc
2
InChI:   InChI=1/C29H31N3O5/c33-23-14-12-21(13-15-23)27(28(34)31-22-8-2-1-3-9-22)32(18-20-7-6-16-30-17-20)29(35)26-19-36-24-10-4-5-11-25(24)37-26/h4-7,10-17,22,26-27,33H,1-3,8-9,18-19H2,(H,31,34)/t26-,27-/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)=201.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.583 g/mol  logS: -5.26048  SlogP: 4.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154101  Sterimol/B1: 3.15794  Sterimol/B2: 4.63313  Sterimol/B3: 6.27061
  Sterimol/B4: 9.76393  Sterimol/L: 19.4206 
 
 Surface and Volume Properties
  Accessible surface: 780.626  Positive charged surface: 523.915  Negative charged surface: 256.711  Volume: 474.375
  Hydrophobic surface: 654.559  Hydrophilic surface: 126.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.