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PUBCHEM-ZINC02017304

 MMsINC code: MMs02853124
Type: Ionized
Formula: C19H26NO+
SMILES:   O(C(c1ccc(cc1)C)c1ccc(cc1)C)CC[NH+](C)C
InChI:   InChI=1/C19H25NO/c1-15-5-9-17(10-6-15)19(21-14-13-20(3)4)18-11-7-16(2)8-12-18/h5-12,19H,13-14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9531 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: 0.175609  Sterimol/B1: 2.34045  Sterimol/B2: 2.94322  Sterimol/B3: 4.91774
  Sterimol/B4: 9.80282  Sterimol/L: 14.2098 
 
 Surface and Volume Properties
  Accessible surface: 577.775  Positive charged surface: 431.043  Negative charged surface: 146.732  Volume: 321.125
  Hydrophobic surface: 532.246  Hydrophilic surface: 45.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02853123
PUBCHEM-ZINC02017304