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


PUBCHEM-ZINC01213922

 MMsINC code: MMs02789035
Type: Neutral
Formula: C29H29N3O3
SMILES:   O(CC(O)Cn1c2c(nc1C1CCC=CC1)cccc2)c1ccccc1C(=O)Nc1ccccc1
InChI:   InChI=1/C29H29N3O3/c33-23(19-32-26-17-9-8-16-25(26)31-28(32)21-11-3-1-4-12-21)20-35-27-18-10-7-15-24(27)29(34)30-22-13-5-2-6-14-22/h1-3,5-10,13-18,21,23,33H,4,11-12,19-20H2,(H,30,34)/t21-,23-/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)=127.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.569 g/mol  logS: -5.98589  SlogP: 5.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259326  Sterimol/B1: 2.42714  Sterimol/B2: 4.45805  Sterimol/B3: 8.21809
  Sterimol/B4: 10.2908  Sterimol/L: 16.845 
 
 Surface and Volume Properties
  Accessible surface: 791.326  Positive charged surface: 484.444  Negative charged surface: 306.882  Volume: 461.375
  Hydrophobic surface: 695.546  Hydrophilic surface: 95.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.