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CHEMDIV-ZINC05021866

 MMsINC code: MMs00979291
Type: Neutral
Formula: C25H29FN2+2
SMILES:   Fc1ccccc1C[NH+]1CC[NH+](Cc2ccccc2C)C1c1cc(ccc1)C
InChI:   InChI=1/C25H27FN2/c1-19-8-7-12-21(16-19)25-27(17-22-10-4-3-9-20(22)2)14-15-28(25)18-23-11-5-6-13-24(23)26/h3-13,16,25H,14-15,17-18H2,1-2H3/p+2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.519 g/mol  logS: -5.91363  SlogP: 3.25324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150156  Sterimol/B1: 2.35099  Sterimol/B2: 2.43483  Sterimol/B3: 5.81431
  Sterimol/B4: 10.5644  Sterimol/L: 16.7362 
 
 Surface and Volume Properties
  Accessible surface: 659.723  Positive charged surface: 432.088  Negative charged surface: 227.635  Volume: 399.625
  Hydrophobic surface: 639.113  Hydrophilic surface: 20.61
 
 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


MMs00979292
CHEMDIV-ZINC05021866