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


PUBCHEM-ZINC06512476

 MMsINC code: MMs03777135
Type: Neutral
Formula: C24H23N3O5
SMILES:   Oc1ccccc1C1NC(C2C1C(=O)N(CC)C2=O)(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C24H23N3O5/c1-2-27-21(29)18-19(22(27)30)24(23(31)32,26-20(18)15-8-4-6-10-17(15)28)11-13-12-25-16-9-5-3-7-14(13)16/h3-10,12,18-20,25-26,28H,2,11H2,1H3,(H,31,32)/t18-,19+,20-,24-/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)=103.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -3.47028  SlogP: 2.30047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156433  Sterimol/B1: 2.20818  Sterimol/B2: 3.76339  Sterimol/B3: 5.04704
  Sterimol/B4: 9.37989  Sterimol/L: 15.5997 
 
 Surface and Volume Properties
  Accessible surface: 638.835  Positive charged surface: 385.446  Negative charged surface: 251.089  Volume: 391
  Hydrophobic surface: 438.69  Hydrophilic surface: 200.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03777136
PUBCHEM-ZINC06512476