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PUBCHEM-ZINC05833377

 MMsINC code: MMs03406697
Type: Ionized
Formula: C19H26NO2+
SMILES:   Oc1cc(ccc1)CC[NH+](CCc1cc(O)ccc1)CCC
InChI:   InChI=1/C19H25NO2/c1-2-11-20(12-9-16-5-3-7-18(21)14-16)13-10-17-6-4-8-19(22)15-17/h3-8,14-15,21-22H,2,9-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -2.92786  SlogP: 2.17784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713539  Sterimol/B1: 2.25889  Sterimol/B2: 3.07905  Sterimol/B3: 3.77552
  Sterimol/B4: 10.3807  Sterimol/L: 16.7271 
 
 Surface and Volume Properties
  Accessible surface: 611.354  Positive charged surface: 402.762  Negative charged surface: 208.592  Volume: 326.75
  Hydrophobic surface: 482.587  Hydrophilic surface: 128.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03406696
PUBCHEM-ZINC05833377