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PUBCHEM-ZINC02005614

 MMsINC code: MMs02845947
Type: Ionized
Formula: C19H26NO+
SMILES:   OC(CC[NH+](CC)CC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H25NO/c1-3-20(4-2)15-14-19(21)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.31197  SlogP: 2.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631364  Sterimol/B1: 2.49732  Sterimol/B2: 3.20252  Sterimol/B3: 4.77901
  Sterimol/B4: 6.89726  Sterimol/L: 17.7798 
 
 Surface and Volume Properties
  Accessible surface: 593.772  Positive charged surface: 400.972  Negative charged surface: 188.164  Volume: 319.375
  Hydrophobic surface: 499.284  Hydrophilic surface: 94.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02845946
PUBCHEM-ZINC02005614