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FDA-ZINC00001268

 MMsINC code: MMs01724874
Type: Ionized
Formula: C17H24NO2+
SMILES:   O(C(=O)C1(CCC=CC1[NH+](C)C)c1ccccc1)CC
InChI:   InChI=1/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/p+1/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -2.82971  SlogP: 1.3506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278407  Sterimol/B1: 3.74851  Sterimol/B2: 4.04587  Sterimol/B3: 5.53689
  Sterimol/B4: 6.78043  Sterimol/L: 13.1684 
 
 Surface and Volume Properties
  Accessible surface: 517.189  Positive charged surface: 386.267  Negative charged surface: 130.922  Volume: 295.625
  Hydrophobic surface: 420.704  Hydrophilic surface: 96.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01724873
FDA-ZINC00001268