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


COMGENEX-ZINC06740291

 MMsINC code: MMs01199128
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(CC)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H30N2O2/c1-5-16(3)26-23(27)14-21(18-10-7-11-19(13-18)28-4)22-15-25-24-17(6-2)9-8-12-20(22)24/h7-13,15-16,21,25H,5-6,14H2,1-4H3,(H,26,27)/t16-,21+/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)=79.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.98902  SlogP: 5.17557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128791  Sterimol/B1: 3.26035  Sterimol/B2: 4.91254  Sterimol/B3: 6.19929
  Sterimol/B4: 9.4986  Sterimol/L: 16.5999 
 
 Surface and Volume Properties
  Accessible surface: 699.478  Positive charged surface: 478.635  Negative charged surface: 216.183  Volume: 397
  Hydrophobic surface: 568.111  Hydrophilic surface: 131.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.