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PUBCHEM-ZINC03737935

 MMsINC code: MMs03065017
Type: Neutral
Formula: C18H16F2N2
SMILES:   Fc1cc(F)ccc1C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C18H16F2N2/c1-10-2-5-16-14(8-10)12-6-7-21-17(18(12)22-16)13-4-3-11(19)9-15(13)20/h2-5,8-9,17,21-22H,6-7H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.336 g/mol  logS: -4.58385  SlogP: 4.08509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960241  Sterimol/B1: 3.42401  Sterimol/B2: 4.10079  Sterimol/B3: 4.35497
  Sterimol/B4: 6.14668  Sterimol/L: 14.6823 
 
 Surface and Volume Properties
  Accessible surface: 514.504  Positive charged surface: 294.939  Negative charged surface: 213.936  Volume: 278.25
  Hydrophobic surface: 486.455  Hydrophilic surface: 28.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03065018
PUBCHEM-ZINC03737935