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


COMGENEX-ZINC06722369

 MMsINC code: MMs01193016
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1cc2c([nH]cc2C(C(C)c2ccccc2)CC(=O)NCCc2ncccc2)cc1
InChI:   InChI=1/C27H29N3O2/c1-19(20-8-4-3-5-9-20)23(17-27(31)29-15-13-21-10-6-7-14-28-21)25-18-30-26-12-11-22(32-2)16-24(25)26/h3-12,14,16,18-19,23,30H,13,15,17H2,1-2H3,(H,29,31)/t19-,23-/m0/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)=94.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.07143  SlogP: 5.20777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167943  Sterimol/B1: 4.86367  Sterimol/B2: 5.04613  Sterimol/B3: 7.05838
  Sterimol/B4: 8.1491  Sterimol/L: 17.0398 
 
 Surface and Volume Properties
  Accessible surface: 763.102  Positive charged surface: 521.908  Negative charged surface: 240.395  Volume: 434
  Hydrophobic surface: 657.15  Hydrophilic surface: 105.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.