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


COMGENEX-ZINC04590561

 MMsINC code: MMs01150507
Type: Neutral
Formula: C27H29N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C27H29N3O2/c1-3-21-11-15-24(16-12-21)28-27(31)30(18-22-7-5-4-6-8-22)19-25-17-26(29-32-25)23-13-9-20(2)10-14-23/h4-16,25H,3,17-19H2,1-2H3,(H,28,31)/t25-/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)=94.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.91072  SlogP: 6.05109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475796  Sterimol/B1: 2.94847  Sterimol/B2: 3.01858  Sterimol/B3: 4.58578
  Sterimol/B4: 10.2973  Sterimol/L: 22.1895 
 
 Surface and Volume Properties
  Accessible surface: 767.557  Positive charged surface: 467.299  Negative charged surface: 300.257  Volume: 436.125
  Hydrophobic surface: 677.369  Hydrophilic surface: 90.188
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.