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PUBCHEM-ZINC05393958

 MMsINC code: MMs03256614
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O(C)c1c(cccc1OC)C[NH+]1CCCCC1c1cccnc1
InChI:   InChI=1/C19H24N2O2/c1-22-18-10-5-7-16(19(18)23-2)14-21-12-4-3-9-17(21)15-8-6-11-20-13-15/h5-8,10-11,13,17H,3-4,9,12,14H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -2.59661  SlogP: 2.7708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248756  Sterimol/B1: 2.63298  Sterimol/B2: 5.59316  Sterimol/B3: 6.16546
  Sterimol/B4: 6.16836  Sterimol/L: 13.0475 
 
 Surface and Volume Properties
  Accessible surface: 557.583  Positive charged surface: 448.314  Negative charged surface: 109.269  Volume: 327
  Hydrophobic surface: 534.043  Hydrophilic surface: 23.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03256613
PUBCHEM-ZINC05393958