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


CHEMDIV-ZINC04961921

 MMsINC code: MMs00974786
Type: Neutral
Formula: C24H25N3O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)C)cc2N1CC(CCC1)C
InChI:   InChI=1/C24H25N3O4/c1-14-6-5-10-27(13-14)19-12-18(25-9-11-30-15(2)28)20-21-22(19)26-31-24(21)17-8-4-3-7-16(17)23(20)29/h3-4,7-8,12,14,25H,5-6,9-11,13H2,1-2H3/t14-/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)=191.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.79572  SlogP: 4.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954771  Sterimol/B1: 2.44386  Sterimol/B2: 5.98436  Sterimol/B3: 7.26756
  Sterimol/B4: 7.48368  Sterimol/L: 16.2921 
 
 Surface and Volume Properties
  Accessible surface: 699.105  Positive charged surface: 464.834  Negative charged surface: 229.262  Volume: 396.75
  Hydrophobic surface: 555.361  Hydrophilic surface: 143.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.