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


PUBCHEM-ZINC03813328

 MMsINC code: MMs03076974
Type: Neutral
Formula: C18H23FN4O5
SMILES:   Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1N1CCN(CC1)C(=O)CO
InChI:   InChI=1/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/t14-/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)=149.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -2.12184  SlogP: -0.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383123  Sterimol/B1: 3.2268  Sterimol/B2: 3.36876  Sterimol/B3: 4.20545
  Sterimol/B4: 5.26755  Sterimol/L: 22.134 
 
 Surface and Volume Properties
  Accessible surface: 656.115  Positive charged surface: 448.634  Negative charged surface: 207.481  Volume: 347
  Hydrophobic surface: 442.224  Hydrophilic surface: 213.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.