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PUBCHEM-ZINC03737934

 MMsINC code: MMs03065015
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9888 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: 0.090177  Sterimol/B1: 3.38809  Sterimol/B2: 4.12514  Sterimol/B3: 4.26872
  Sterimol/B4: 6.0683  Sterimol/L: 14.6199 
 
 Surface and Volume Properties
  Accessible surface: 517.75  Positive charged surface: 305.801  Negative charged surface: 206.041  Volume: 279.5
  Hydrophobic surface: 486.748  Hydrophilic surface: 31.002
 
 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


MMs03065016
PUBCHEM-ZINC03737934