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


IBS-ZINC02128375

 MMsINC code: MMs01791989
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NCCCCCC(O)=O)C
InChI:   InChI=1/C17H21N3O4/c1-12(16(23)18-10-6-2-3-9-15(21)22)20-11-19-14-8-5-4-7-13(14)17(20)24/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H,18,23)(H,21,22)/t12-/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)=33.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.96459  SlogP: 1.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406981  Sterimol/B1: 2.20493  Sterimol/B2: 2.7277  Sterimol/B3: 4.84946
  Sterimol/B4: 5.90792  Sterimol/L: 21.2977 
 
 Surface and Volume Properties
  Accessible surface: 608.297  Positive charged surface: 396.185  Negative charged surface: 212.111  Volume: 313.25
  Hydrophobic surface: 399.668  Hydrophilic surface: 208.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01791990
IBS-ZINC02128375