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PUBCHEM-ZINC01999767

 MMsINC code: MMs02842133
Type: Ionized
Formula: C19H26NO+
SMILES:   O(C(c1ccccc1C)c1cc(ccc1)C)CC[NH+](C)C
InChI:   InChI=1/C19H25NO/c1-15-8-7-10-17(14-15)19(21-13-12-20(3)4)18-11-6-5-9-16(18)2/h5-11,14,19H,12-13H2,1-4H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.09032  SlogP: 2.64944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230189  Sterimol/B1: 2.07062  Sterimol/B2: 3.75164  Sterimol/B3: 5.2319
  Sterimol/B4: 9.88064  Sterimol/L: 13.1056 
 
 Surface and Volume Properties
  Accessible surface: 555.084  Positive charged surface: 413.473  Negative charged surface: 141.611  Volume: 320.75
  Hydrophobic surface: 510.437  Hydrophilic surface: 44.647
 
 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:


MMs02842132
PUBCHEM-ZINC01999767