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


COMGENEX-ZINC00750167

 MMsINC code: MMs01127665
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C(NC1CC1)c1cc(NC(=O)c2ccc(cc2)C)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C27H27N3O2/c1-18-6-8-20(9-7-18)26(31)29-23-12-13-25(24(16-23)27(32)28-22-10-11-22)30-15-14-19-4-2-3-5-21(19)17-30/h2-9,12-13,16,22H,10-11,14-15,17H2,1H3,(H,28,32)(H,29,31)

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)=178.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.40648  SlogP: 4.96859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054083  Sterimol/B1: 3.78659  Sterimol/B2: 4.07989  Sterimol/B3: 4.2643
  Sterimol/B4: 8.39534  Sterimol/L: 21.4517 
 
 Surface and Volume Properties
  Accessible surface: 751.086  Positive charged surface: 465.704  Negative charged surface: 285.382  Volume: 426.375
  Hydrophobic surface: 641.516  Hydrophilic surface: 109.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.