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CHEMDIV-ZINC03029449

 MMsINC code: MMs00904959
Type: Tautomer
Formula: C25H26F2N2
SMILES:   Fc1ccc(cc1)C1N(CCCN1Cc1ccc(F)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H26F2N2/c1-19-3-5-20(6-4-19)17-28-15-2-16-29(18-21-7-11-23(26)12-8-21)25(28)22-9-13-24(27)14-10-22/h3-14,25H,2,15-18H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.493 g/mol  logS: -5.98524  SlogP: 6.30822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166997  Sterimol/B1: 2.84161  Sterimol/B2: 4.33599  Sterimol/B3: 6.08761
  Sterimol/B4: 7.88219  Sterimol/L: 17.2052 
 
 Surface and Volume Properties
  Accessible surface: 655.583  Positive charged surface: 391.699  Negative charged surface: 263.884  Volume: 391.375
  Hydrophobic surface: 645.381  Hydrophilic surface: 10.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00904958
CHEMDIV-ZINC03029449