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


PUBCHEM-ZINC00930798

 MMsINC code: MMs02743513
Type: Neutral
Formula: C29H31N3O4
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)Cc1cccnc1)cccc2
InChI:   InChI=1/C29H31N3O4/c33-28(31-23-13-5-2-6-14-23)27(22-11-3-1-4-12-22)32(19-21-10-9-17-30-18-21)29(34)26-20-35-24-15-7-8-16-25(24)36-26/h1,3-4,7-12,15-18,23,26-27H,2,5-6,13-14,19-20H2,(H,31,33)/t26-,27+/m0/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)=209.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.584 g/mol  logS: -5.62243  SlogP: 4.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770181  Sterimol/B1: 2.555  Sterimol/B2: 3.78638  Sterimol/B3: 3.89679
  Sterimol/B4: 11.9105  Sterimol/L: 19.8096 
 
 Surface and Volume Properties
  Accessible surface: 755.748  Positive charged surface: 506.317  Negative charged surface: 249.431  Volume: 467.875
  Hydrophobic surface: 692.233  Hydrophilic surface: 63.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.