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


COMGENEX-ZINC00746607

 MMsINC code: MMs01127139
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C26H27N3O2/c1-19(20-10-4-2-5-11-20)27-26(31)23-18-22(14-15-24(23)29-16-8-9-17-29)28-25(30)21-12-6-3-7-13-21/h2-7,10-15,18-19H,8-9,16-17H2,1H3,(H,27,31)(H,28,30)/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)=173.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.0759  SlogP: 5.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073299  Sterimol/B1: 2.16526  Sterimol/B2: 5.31792  Sterimol/B3: 6.52983
  Sterimol/B4: 9.31332  Sterimol/L: 16.313 
 
 Surface and Volume Properties
  Accessible surface: 732.534  Positive charged surface: 458.439  Negative charged surface: 274.095  Volume: 417.125
  Hydrophobic surface: 636.711  Hydrophilic surface: 95.823
 
 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.