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KEYORGANICS-ZINC01396630

MMsINC code: MMs02103517

Type: Neutral
Formula: C17H19ClF3N3O4
SMILES:   Clc1cc(cnc1C(C(=O)N1CCOCC1)C(=O)N1CCOCC1)C(F)(F)F
InChI:   InChI=1/C17H19ClF3N3O4/c18-12-9-11(17(19,20)21)10-22-14(12)13(15(25)23-1-5-27-6-2-23)16(26)24-3-7-28-8-4-24/h9-10,13H,1-8H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.803 g/mol  logS: -2.69621  SlogP: 1.8665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185293  Sterimol/B1: 3.43552  Sterimol/B2: 5.20296  Sterimol/B3: 5.47704
  Sterimol/B4: 6.65576  Sterimol/L: 13.8749 
 
 Surface and Volume Properties
  Accessible surface: 586.545  Positive charged surface: 359.309  Negative charged surface: 227.237  Volume: 339.625
  Hydrophobic surface: 411.065  Hydrophilic surface: 175.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02103518
KEYORGANICS-ZINC01396630


MMs02103519
KEYORGANICS-ZINC01396630