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CHEMDIV-ZINC03029431

 MMsINC code: MMs00904952
Type: Neutral
Formula: C25H28F2N2+2
SMILES:   Fc1ccccc1C1[NH+](CCC[NH+]1Cc1ccc(F)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H26F2N2/c1-19-7-9-20(10-8-19)17-28-15-4-16-29(18-21-11-13-22(26)14-12-21)25(28)23-5-2-3-6-24(23)27/h2-3,5-14,25H,4,15-18H2,1H3/p+2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.509 g/mol  logS: -5.93646  SlogP: 3.47402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14175  Sterimol/B1: 4.05321  Sterimol/B2: 4.14475  Sterimol/B3: 4.2746
  Sterimol/B4: 7.87415  Sterimol/L: 17.1606 
 
 Surface and Volume Properties
  Accessible surface: 649.293  Positive charged surface: 402.899  Negative charged surface: 246.394  Volume: 400.75
  Hydrophobic surface: 625.728  Hydrophilic surface: 23.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00904953
CHEMDIV-ZINC03029431