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NCID-ZINC01665766

 MMsINC code: MMs02301906
Type: Ionized
Formula: C17H22NO2+
SMILES:   O(C)c1ccc(cc1)C([NH3+])CCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-4,6-11,17H,5,12,18H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.15731  SlogP: 2.71507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075236  Sterimol/B1: 2.94191  Sterimol/B2: 3.11711  Sterimol/B3: 4.41812
  Sterimol/B4: 6.27517  Sterimol/L: 17.9748 
 
 Surface and Volume Properties
  Accessible surface: 563.651  Positive charged surface: 420.738  Negative charged surface: 142.913  Volume: 291.125
  Hydrophobic surface: 487.773  Hydrophilic surface: 75.878
 
 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:


MMs02301905
NCID-ZINC01665766