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CHEMBRIDGE-ZINC02490576

 MMsINC code: MMs00710788
Type: Neutral
Formula: C26H27F3N3+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2cc3c4c(n(c3cc2)CC)cccc4)ccc1
InChI:   InChI=1/C26H26F3N3/c1-2-32-24-9-4-3-8-22(24)23-16-19(10-11-25(23)32)18-30-12-14-31(15-13-30)21-7-5-6-20(17-21)26(27,28)29/h3-11,16-17H,2,12-15,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.517 g/mol  logS: -6.51688  SlogP: 5.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527088  Sterimol/B1: 2.86058  Sterimol/B2: 2.90304  Sterimol/B3: 4.95548
  Sterimol/B4: 7.7924  Sterimol/L: 19.2459 
 
 Surface and Volume Properties
  Accessible surface: 725.056  Positive charged surface: 420.807  Negative charged surface: 293.301  Volume: 423.5
  Hydrophobic surface: 574.253  Hydrophilic surface: 150.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00710789
CHEMBRIDGE-ZINC02490576