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


CHEMDIV-ZINC03586217

 MMsINC code: MMs00911013
Type: Neutral
Formula: C28H29N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C28H29N3O2/c1-3-33-23-17-15-22(16-18-23)30-27-19-25(24-11-7-8-12-26(24)31-27)28(32)29-20(2)13-14-21-9-5-4-6-10-21/h4-12,15-20H,3,13-14H2,1-2H3,(H,29,32)(H,30,31)/t20-/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)=112.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.559 g/mol  logS: -6.78707  SlogP: 6.12817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051945  Sterimol/B1: 3.27828  Sterimol/B2: 4.32982  Sterimol/B3: 4.83931
  Sterimol/B4: 10.0259  Sterimol/L: 21.6457 
 
 Surface and Volume Properties
  Accessible surface: 792.805  Positive charged surface: 491.298  Negative charged surface: 295.28  Volume: 448.625
  Hydrophobic surface: 681.762  Hydrophilic surface: 111.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.