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


PUBCHEM-ZINC05843375

 MMsINC code: MMs03412063
Type: Neutral
Formula: C19H23ClFN3O3
SMILES:   Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CNCC)CC
InChI:   InChI=1/C19H23ClFN3O3/c1-3-22-8-11-5-6-24(9-11)17-14(21)7-12-16(15(17)20)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)/t11-/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)=224.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.862 g/mol  logS: -3.84902  SlogP: 2.906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455024  Sterimol/B1: 3.13071  Sterimol/B2: 4.40635  Sterimol/B3: 4.71103
  Sterimol/B4: 5.67554  Sterimol/L: 19.6394 
 
 Surface and Volume Properties
  Accessible surface: 624.442  Positive charged surface: 430.514  Negative charged surface: 193.929  Volume: 350.25
  Hydrophobic surface: 418.716  Hydrophilic surface: 205.726
 
 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: no related molecules available.