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


COMGENEX-ZINC04951681

 MMsINC code: MMs01171545
Type: Neutral
Formula: C23H33N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CC)C)c1cc(NC(=O)CCCCC)ccc1
InChI:   InChI=1/C23H33N3O4/c1-6-8-9-13-19(27)24-18-12-10-11-17(14-18)21-20(22(28)30-15(3)4)16(5)26(7-2)23(29)25-21/h10-12,14-15,21H,6-9,13H2,1-5H3,(H,24,27)(H,25,29)/t21-/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)=60.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -5.35008  SlogP: 4.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452648  Sterimol/B1: 3.42238  Sterimol/B2: 3.97684  Sterimol/B3: 5.41911
  Sterimol/B4: 6.14729  Sterimol/L: 21.5875 
 
 Surface and Volume Properties
  Accessible surface: 709.676  Positive charged surface: 501.191  Negative charged surface: 208.485  Volume: 418.125
  Hydrophobic surface: 531.062  Hydrophilic surface: 178.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.