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PUBCHEM-ZINC06079434

 MMsINC code: MMs03531996
Type: Neutral
Formula: C19H21ClF3N3
SMILES:   Clc1ccc(cc1C(N1CCCNCC1)c1ncc(cc1)C)C(F)(F)F
InChI:   InChI=1/C19H21ClF3N3/c1-13-3-6-17(25-12-13)18(26-9-2-7-24-8-10-26)15-11-14(19(21,22)23)4-5-16(15)20/h3-6,11-12,18,24H,2,7-10H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.845 g/mol  logS: -3.98787  SlogP: 4.85392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255868  Sterimol/B1: 3.45376  Sterimol/B2: 5.8397  Sterimol/B3: 6.07525
  Sterimol/B4: 6.12978  Sterimol/L: 13.0201 
 
 Surface and Volume Properties
  Accessible surface: 578.568  Positive charged surface: 333.095  Negative charged surface: 245.473  Volume: 337.625
  Hydrophobic surface: 452.931  Hydrophilic surface: 125.637
 
 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


MMs03531997
PUBCHEM-ZINC06079434