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


COMGENEX-ZINC06777045

 MMsINC code: MMs01209329
Type: Neutral
Formula: C23H29N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)NC(C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O2/c1-17-10-12-19(13-11-17)21-14-20(28-25-21)16-26(22(27)24-23(2,3)4)15-18-8-6-5-7-9-18/h5-13,20H,14-16H2,1-4H3,(H,24,27)/t20-/m0/s1

Download   format file 
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)=70.5026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.07935  SlogP: 4.76472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05304  Sterimol/B1: 3.47352  Sterimol/B2: 4.08985  Sterimol/B3: 5.67602
  Sterimol/B4: 6.94337  Sterimol/L: 18.9527 
 
 Surface and Volume Properties
  Accessible surface: 689.087  Positive charged surface: 437.665  Negative charged surface: 251.422  Volume: 394.875
  Hydrophobic surface: 592.923  Hydrophilic surface: 96.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.