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PUBCHEM-ZINC03722747

 MMsINC code: MMs03056840
Type: Ionized
Formula: C24H26NO+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ccc(cc1C)C
InChI:   InChI=1/C24H25NO/c1-17-8-10-22(18(2)14-17)24-23-11-9-21(15-20(23)12-13-25-24)26-16-19-6-4-3-5-7-19/h3-11,14-15,24-25H,12-13,16H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.478 g/mol  logS: -5.81888  SlogP: 4.45321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671099  Sterimol/B1: 2.31591  Sterimol/B2: 3.83621  Sterimol/B3: 4.31594
  Sterimol/B4: 8.93458  Sterimol/L: 19.2457 
 
 Surface and Volume Properties
  Accessible surface: 652.853  Positive charged surface: 427.701  Negative charged surface: 225.152  Volume: 368.375
  Hydrophobic surface: 611.424  Hydrophilic surface: 41.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03056839
PUBCHEM-ZINC03722747