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CHEMDIV-ZINC05014148

 MMsINC code: MMs00979207
Type: Neutral
Formula: C24H26F2N2+2
SMILES:   Fc1ccccc1C1[NH+](CC[NH+]1Cc1cc(ccc1)C)Cc1ccccc1F
InChI:   InChI=1/C24H24F2N2/c1-18-7-6-8-19(15-18)16-27-13-14-28(17-20-9-2-4-11-22(20)25)24(27)21-10-3-5-12-23(21)26/h2-12,15,24H,13-14,16-17H2,1H3/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.482 g/mol  logS: -5.73469  SlogP: 3.08392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109873  Sterimol/B1: 2.33613  Sterimol/B2: 4.05598  Sterimol/B3: 4.34875
  Sterimol/B4: 10.0255  Sterimol/L: 16.7147 
 
 Surface and Volume Properties
  Accessible surface: 648.584  Positive charged surface: 399.958  Negative charged surface: 248.626  Volume: 384.125
  Hydrophobic surface: 627.569  Hydrophilic surface: 21.015
 
 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


MMs00979208
CHEMDIV-ZINC05014148