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


COMGENEX-ZINC06777228

 MMsINC code: MMs01209552
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)C1CC1)C(=O)NCC(C)C
InChI:   InChI=1/C24H33N3O4/c1-16(2)14-25-21(28)20-15-31-24(10-12-26(13-11-24)22(29)18-8-9-18)27(20)23(30)19-6-4-17(3)5-7-19/h4-7,16,18,20H,8-15H2,1-3H3,(H,25,28)/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)=216.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.07752  SlogP: 2.33692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728023  Sterimol/B1: 2.51453  Sterimol/B2: 3.4362  Sterimol/B3: 4.26614
  Sterimol/B4: 8.99163  Sterimol/L: 18.3884 
 
 Surface and Volume Properties
  Accessible surface: 671.965  Positive charged surface: 462.875  Negative charged surface: 209.09  Volume: 418.625
  Hydrophobic surface: 534.834  Hydrophilic surface: 137.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.