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


CHEMDIV-ZINC04914797

 MMsINC code: MMs00965976
Type: Neutral
Formula: C23H25N3O5
SMILES:   O=C1N(C2CCN(CC2)C(OCC)=O)C(Nc2ccc(cc2)C(O)=O)c2c1cccc2
InChI:   InChI=1/C23H25N3O5/c1-2-31-23(30)25-13-11-17(12-14-25)26-20(18-5-3-4-6-19(18)21(26)27)24-16-9-7-15(8-10-16)22(28)29/h3-10,17,20,24H,2,11-14H2,1H3,(H,28,29)/t20-/m0/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)=50.3233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.01134  SlogP: 3.6677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883671  Sterimol/B1: 2.60979  Sterimol/B2: 5.04758  Sterimol/B3: 7.70911
  Sterimol/B4: 8.1153  Sterimol/L: 16.7129 
 
 Surface and Volume Properties
  Accessible surface: 700.513  Positive charged surface: 452.396  Negative charged surface: 248.117  Volume: 398.625
  Hydrophobic surface: 510.074  Hydrophilic surface: 190.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00965977
CHEMDIV-ZINC04914797