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


COMGENEX-ZINC04420713

 MMsINC code: MMs01138086
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCCC1)C
InChI:   InChI=1/C24H31N3O3/c1-3-20(18-9-5-4-6-10-18)24(29)26-19-11-12-22(27-14-7-8-15-27)21(17-19)23(28)25-13-16-30-2/h4-6,9-12,17,20H,3,7-8,13-16H2,1-2H3,(H,25,28)(H,26,29)/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)=166.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.90189  SlogP: 3.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120952  Sterimol/B1: 2.27762  Sterimol/B2: 6.43389  Sterimol/B3: 7.55808
  Sterimol/B4: 8.33093  Sterimol/L: 15.3534 
 
 Surface and Volume Properties
  Accessible surface: 755.028  Positive charged surface: 564.416  Negative charged surface: 190.612  Volume: 417.5
  Hydrophobic surface: 652.302  Hydrophilic surface: 102.726
 
 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.