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CHEMDIV-ZINC05021887

 MMsINC code: MMs00979324
Type: Neutral
Formula: C25H28F2N2+2
SMILES:   Fc1ccccc1C1[NH+](CCC[NH+]1Cc1ccc(F)cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C25H26F2N2/c1-19-6-4-7-21(16-19)18-29-15-5-14-28(17-20-10-12-22(26)13-11-20)25(29)23-8-2-3-9-24(23)27/h2-4,6-13,16,25H,5,14-15,17-18H2,1H3/p+2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.628 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: 0.11346  Sterimol/B1: 3.04614  Sterimol/B2: 3.98909  Sterimol/B3: 4.55773
  Sterimol/B4: 9.04107  Sterimol/L: 17.8225 
 
 Surface and Volume Properties
  Accessible surface: 665.892  Positive charged surface: 402.653  Negative charged surface: 263.239  Volume: 403.875
  Hydrophobic surface: 649.047  Hydrophilic surface: 16.845
 
 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


MMs00979325
CHEMDIV-ZINC05021887