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PUBCHEM-ZINC02024107

 MMsINC code: MMs02857531
Type: Neutral
Formula: C30H42N2+2
SMILES:   [N+](Cc1ccccc1)(CC(C)c1ccc(cc1)C(C[N+](Cc1ccccc1)(C)C)C)(C)C
InChI:   InChI=1/C30H42N2/c1-25(21-31(3,4)23-27-13-9-7-10-14-27)29-17-19-30(20-18-29)26(2)22-32(5,6)24-28-15-11-8-12-16-28/h7-20,25-26H,21-24H2,1-6H3/q+2/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.68 g/mol  logS: -4.9293  SlogP: 6.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161163  Sterimol/B1: 2.07882  Sterimol/B2: 3.67119  Sterimol/B3: 4.61354
  Sterimol/B4: 11.3828  Sterimol/L: 13.2611 
 
 Surface and Volume Properties
  Accessible surface: 675.393  Positive charged surface: 492.202  Negative charged surface: 183.191  Volume: 474.625
  Hydrophobic surface: 589.243  Hydrophilic surface: 86.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: no related molecules available.