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


IBS-ZINC02127987

 MMsINC code: MMs01791893
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C1N(C(C(=O)N2CCCC2C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H19N3O5/c25-18-14-9-4-5-10-15(14)22-21(29)24(18)17(13-7-2-1-3-8-13)19(26)23-12-6-11-16(23)20(27)28/h1-5,7-10,16-17H,6,11-12H2,(H,22,29)(H,27,28)/t16-,17+/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)=86.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.21461  SlogP: 2.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144483  Sterimol/B1: 2.50057  Sterimol/B2: 3.38855  Sterimol/B3: 4.41045
  Sterimol/B4: 10.5367  Sterimol/L: 15.6009 
 
 Surface and Volume Properties
  Accessible surface: 604.624  Positive charged surface: 364.593  Negative charged surface: 240.03  Volume: 351
  Hydrophobic surface: 439.552  Hydrophilic surface: 165.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01791894
IBS-ZINC02127987