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PUBCHEM-ZINC06045033

 MMsINC code: MMs03511517
Type: Neutral
Formula: C18H19ClF3N3
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)c1ccncc1C
InChI:   InChI=1/C18H19ClF3N3/c1-12-11-24-5-4-14(12)17(25-8-6-23-7-9-25)13-2-3-16(19)15(10-13)18(20,21)22/h2-5,10-11,17,23H,6-9H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.818 g/mol  logS: -3.63318  SlogP: 4.46382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260349  Sterimol/B1: 2.37626  Sterimol/B2: 3.71732  Sterimol/B3: 6.18253
  Sterimol/B4: 7.94981  Sterimol/L: 13.302 
 
 Surface and Volume Properties
  Accessible surface: 555.897  Positive charged surface: 335.77  Negative charged surface: 220.127  Volume: 322.375
  Hydrophobic surface: 415.774  Hydrophilic surface: 140.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules


MMs03511518
PUBCHEM-ZINC06045033