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


COMGENEX-ZINC00732531

 MMsINC code: MMs01125320
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(N(C(=O)Cc1ccccc1)CC)C
InChI:   InChI=1/C27H27N3O2/c1-3-29(25(31)18-21-12-6-4-7-13-21)20(2)26-28-24-17-11-10-16-23(24)27(32)30(26)19-22-14-8-5-9-15-22/h4-17,20H,3,18-19H2,1-2H3/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)=132.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.40373  SlogP: 5.11867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189661  Sterimol/B1: 2.442  Sterimol/B2: 3.41685  Sterimol/B3: 6.01618
  Sterimol/B4: 9.51684  Sterimol/L: 16.9966 
 
 Surface and Volume Properties
  Accessible surface: 670.843  Positive charged surface: 395.131  Negative charged surface: 275.712  Volume: 425.25
  Hydrophobic surface: 598.909  Hydrophilic surface: 71.934
 
 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.