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


COMGENEX-ZINC00747046

 MMsINC code: MMs01127229
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1cc(C(=O)NC(C)C)c(N2CCc3c(C2)cccc3)cc1)c1ccccc1C
InChI:   InChI=1/C27H29N3O2/c1-18(2)28-27(32)24-16-22(29-26(31)23-11-7-4-8-19(23)3)12-13-25(24)30-15-14-20-9-5-6-10-21(20)17-30/h4-13,16,18H,14-15,17H2,1-3H3,(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)=182.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.50852  SlogP: 5.21459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727866  Sterimol/B1: 3.28786  Sterimol/B2: 5.16825  Sterimol/B3: 6.13944
  Sterimol/B4: 6.17657  Sterimol/L: 20.4405 
 
 Surface and Volume Properties
  Accessible surface: 741.392  Positive charged surface: 474.053  Negative charged surface: 267.339  Volume: 432.625
  Hydrophobic surface: 648.983  Hydrophilic surface: 92.409
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.