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CHEMDIV-ZINC04670262

 MMsINC code: MMs00941014
Type: Neutral
Formula: C27H33FN2+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCC[NH+](Cc2ccc(cc2)C)C1c1ccc(cc1)CC
InChI:   InChI=1/C27H31FN2/c1-3-22-9-13-25(14-10-22)27-29(19-23-7-5-21(2)6-8-23)17-4-18-30(27)20-24-11-15-26(28)16-12-24/h5-16,27H,3-4,17-20H2,1-2H3/p+2/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.573 g/mol  logS: -6.63062  SlogP: 3.89729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126773  Sterimol/B1: 2.55462  Sterimol/B2: 4.2922  Sterimol/B3: 4.47571
  Sterimol/B4: 11.3728  Sterimol/L: 18.3419 
 
 Surface and Volume Properties
  Accessible surface: 717.715  Positive charged surface: 475.059  Negative charged surface: 242.656  Volume: 434.75
  Hydrophobic surface: 676.454  Hydrophilic surface: 41.261
 
 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


MMs00941015
CHEMDIV-ZINC04670262