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


ENAMINE-ZINC02659269

 MMsINC code: MMs01281073
Type: Neutral
Formula: C24H32N2O5
SMILES:   O(C(=O)COC(=O)C1=CN(c2nc(ccc2C1=O)C)CC)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C24H32N2O5/c1-6-26-12-19(22(28)18-10-8-16(5)25-23(18)26)24(29)30-13-21(27)31-20-11-15(4)7-9-17(20)14(2)3/h8,10,12,14-15,17,20H,6-7,9,11,13H2,1-5H3/t15-,17-,20+/m1/s1

Download   format file 
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)=94.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -5.77683  SlogP: 3.84372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574695  Sterimol/B1: 2.44888  Sterimol/B2: 2.75446  Sterimol/B3: 6.33557
  Sterimol/B4: 7.43649  Sterimol/L: 19.5342 
 
 Surface and Volume Properties
  Accessible surface: 730.389  Positive charged surface: 510.586  Negative charged surface: 219.803  Volume: 421.375
  Hydrophobic surface: 551.361  Hydrophilic surface: 179.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.