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PUBCHEM-ZINC04759649

 MMsINC code: MMs03166792
Type: Ionized
Formula: C24H26N+
SMILES:   [NH+]1(CCC(C(c2c(C1)cccc2)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C24H25N/c1-25-17-16-23(19-10-4-2-5-11-19)24(20-12-6-3-7-13-20)22-15-9-8-14-21(22)18-25/h2-15,23-24H,16-18H2,1H3/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.479 g/mol  logS: -5.27742  SlogP: 4.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285456  Sterimol/B1: 2.41246  Sterimol/B2: 3.46137  Sterimol/B3: 5.52649
  Sterimol/B4: 8.56934  Sterimol/L: 13.587 
 
 Surface and Volume Properties
  Accessible surface: 580.813  Positive charged surface: 395.07  Negative charged surface: 185.743  Volume: 361.25
  Hydrophobic surface: 540.523  Hydrophilic surface: 40.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03166791
PUBCHEM-ZINC04759649