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PUBCHEM-ZINC01996172

 MMsINC code: MMs02839281
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O(C(=O)c1ccc(N)cc1)CCC[NH+]1CC(CCC1)C
InChI:   InChI=1/C16H24N2O2/c1-13-4-2-9-18(12-13)10-3-11-20-16(19)14-5-7-15(17)8-6-14/h5-8,13H,2-4,9-12,17H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -2.51868  SlogP: 1.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297448  Sterimol/B1: 2.26934  Sterimol/B2: 3.78017  Sterimol/B3: 4.51433
  Sterimol/B4: 4.72763  Sterimol/L: 18.9128 
 
 Surface and Volume Properties
  Accessible surface: 571.222  Positive charged surface: 432.188  Negative charged surface: 139.034  Volume: 294.5
  Hydrophobic surface: 430.522  Hydrophilic surface: 140.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02839280
PUBCHEM-ZINC01996172