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APOLLO-ZINC00165595

 MMsINC code: MMs00047806
Type: Ionized
Formula: C17H22NO2+
SMILES:   O(C)c1ccc(cc1C)C[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-13-10-15(6-9-17(13)20-3)12-18-11-14-4-7-16(19-2)8-5-14/h4-10,18H,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.13012  SlogP: 2.80862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106704  Sterimol/B1: 2.19458  Sterimol/B2: 2.99485  Sterimol/B3: 5.42085
  Sterimol/B4: 6.37468  Sterimol/L: 17.6315 
 
 Surface and Volume Properties
  Accessible surface: 575.306  Positive charged surface: 434.375  Negative charged surface: 140.931  Volume: 292.875
  Hydrophobic surface: 533.975  Hydrophilic surface: 41.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00047805
APOLLO-ZINC00165595