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


COMGENEX-ZINC04417501

 MMsINC code: MMs01137409
Type: Neutral
Formula: C24H37N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCCC1
InChI:   InChI=1/C24H37N3O3/c1-3-5-9-18(4-2)23(28)26-19-11-12-22(27-13-6-7-14-27)21(16-19)24(29)25-17-20-10-8-15-30-20/h11-12,16,18,20H,3-10,13-15,17H2,1-2H3,(H,25,29)(H,26,28)/t18-,20+/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)=157.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -5.37969  SlogP: 4.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053292  Sterimol/B1: 2.5866  Sterimol/B2: 5.53002  Sterimol/B3: 5.9379
  Sterimol/B4: 9.16136  Sterimol/L: 19.6085 
 
 Surface and Volume Properties
  Accessible surface: 775.43  Positive charged surface: 600.031  Negative charged surface: 175.4  Volume: 430.75
  Hydrophobic surface: 648.343  Hydrophilic surface: 127.087
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.