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PUBCHEM-ZINC05425075

 MMsINC code: MMs03266341
Type: Neutral
Formula: C29H37N2+
SMILES:   [N+]1(CCN(CC1)C(Cc1ccccc1)C)(Cc1ccccc1)C(Cc1ccccc1)C
InChI:   InChI=1/C29H37N2/c1-25(22-27-12-6-3-7-13-27)30-18-20-31(21-19-30,24-29-16-10-5-11-17-29)26(2)23-28-14-8-4-9-15-28/h3-17,25-26H,18-24H2,1-2H3/q+1/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.629 g/mol  logS: -5.48584  SlogP: 5.84774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143053  Sterimol/B1: 2.24174  Sterimol/B2: 4.01141  Sterimol/B3: 5.45991
  Sterimol/B4: 8.73789  Sterimol/L: 17.221 
 
 Surface and Volume Properties
  Accessible surface: 684.953  Positive charged surface: 423.991  Negative charged surface: 260.963  Volume: 446.375
  Hydrophobic surface: 638.715  Hydrophilic surface: 46.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03266342
PUBCHEM-ZINC05425075