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


COMGENEX-ZINC00738342

 MMsINC code: MMs01126081
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1)C(CC)CC
InChI:   InChI=1/C26H35N3O2/c1-4-20(5-2)26(31)29-18-16-28(17-19-29)23-14-12-22(13-15-23)27-25(30)24(6-3)21-10-8-7-9-11-21/h7-15,20,24H,4-6,16-19H2,1-3H3,(H,27,30)/t24-/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)=179.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -5.7175  SlogP: 4.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400655  Sterimol/B1: 2.7725  Sterimol/B2: 4.02364  Sterimol/B3: 5.59472
  Sterimol/B4: 5.70338  Sterimol/L: 21.3044 
 
 Surface and Volume Properties
  Accessible surface: 746.486  Positive charged surface: 511.222  Negative charged surface: 235.264  Volume: 437.375
  Hydrophobic surface: 622.703  Hydrophilic surface: 123.783
 
 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.