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PUBCHEM-ZINC06007595

 MMsINC code: MMs03485854
Type: Ionized
Formula: C18H24NO2+
SMILES:   O(C)c1cc(OC)ccc1CC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-14(15-7-5-4-6-8-15)19-12-11-16-9-10-17(20-2)13-18(16)21-3/h4-10,13-14,19H,11-12H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -3.35833  SlogP: 2.66637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522304  Sterimol/B1: 2.24801  Sterimol/B2: 2.26521  Sterimol/B3: 4.73739
  Sterimol/B4: 7.46655  Sterimol/L: 18.2907 
 
 Surface and Volume Properties
  Accessible surface: 591.633  Positive charged surface: 436.223  Negative charged surface: 155.41  Volume: 312.375
  Hydrophobic surface: 544.509  Hydrophilic surface: 47.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03485853
PUBCHEM-ZINC06007595