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PUBCHEM-ZINC03638519

 MMsINC code: MMs03030463
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C19H25NO2/c1-15(2)20-13-18(21)14-22-19-11-7-6-10-17(19)12-16-8-4-3-5-9-16/h3-11,15,18,20-21H,12-14H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.43262  SlogP: 1.98887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103571  Sterimol/B1: 3.21517  Sterimol/B2: 4.68818  Sterimol/B3: 5.50394
  Sterimol/B4: 5.8695  Sterimol/L: 15.7753 
 
 Surface and Volume Properties
  Accessible surface: 581.526  Positive charged surface: 409.529  Negative charged surface: 171.996  Volume: 328.625
  Hydrophobic surface: 513.852  Hydrophilic surface: 67.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03030462
PUBCHEM-ZINC03638519