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


COMGENEX-ZINC00743252

 MMsINC code: MMs01126824
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N(C(=Nc2c1cccc2)C(N(C(=O)Cc1ccccc1)C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C27H27N3O2/c1-18-14-15-22(16-19(18)2)30-26(28-24-13-9-8-12-23(24)27(30)32)20(3)29(4)25(31)17-21-10-6-5-7-11-21/h5-16,20H,17H2,1-4H3/t20-/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)=141.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.08032  SlogP: 5.08341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210387  Sterimol/B1: 2.16845  Sterimol/B2: 4.48323  Sterimol/B3: 5.02232
  Sterimol/B4: 11.7682  Sterimol/L: 16.6956 
 
 Surface and Volume Properties
  Accessible surface: 710.394  Positive charged surface: 434.281  Negative charged surface: 276.113  Volume: 425.875
  Hydrophobic surface: 646.649  Hydrophilic surface: 63.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.