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


COMGENEX-ZINC00746721

 MMsINC code: MMs01127161
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)C(C)(C)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C26H35N3O2/c1-18-13-15-29(16-14-18)23-12-11-21(28-25(31)26(3,4)5)17-22(23)24(30)27-19(2)20-9-7-6-8-10-20/h6-12,17-19H,13-16H2,1-5H3,(H,27,30)(H,28,31)/t19-/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)=152.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -5.63766  SlogP: 5.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857507  Sterimol/B1: 2.75736  Sterimol/B2: 3.46367  Sterimol/B3: 4.35377
  Sterimol/B4: 11.8158  Sterimol/L: 17.0899 
 
 Surface and Volume Properties
  Accessible surface: 758.963  Positive charged surface: 515.753  Negative charged surface: 243.211  Volume: 442
  Hydrophobic surface: 615.225  Hydrophilic surface: 143.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.