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KEYORGANICS-ZINC01383342

 MMsINC code: MMs02094612
Type: Neutral
Formula: C14H17ClF3N3O
SMILES:   Clc1cc(cnc1CCC(=O)N1CCN(CC1)C)C(F)(F)F
InChI:   InChI=1/C14H17ClF3N3O/c1-20-4-6-21(7-5-20)13(22)3-2-12-11(15)8-10(9-19-12)14(16,17)18/h8-9H,2-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.757 g/mol  logS: -2.10076  SlogP: 2.77187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567271  Sterimol/B1: 2.47092  Sterimol/B2: 3.37948  Sterimol/B3: 3.92012
  Sterimol/B4: 5.82733  Sterimol/L: 16.9279 
 
 Surface and Volume Properties
  Accessible surface: 540.512  Positive charged surface: 331.36  Negative charged surface: 209.152  Volume: 283.125
  Hydrophobic surface: 394.826  Hydrophilic surface: 145.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02094613
KEYORGANICS-ZINC01383342