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PUBCHEM-ZINC01995925

 MMsINC code: MMs02839076
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O(C(=O)c1ccc(N)cc1)C(C[NH2+]C1CCCCC1)C
InChI:   InChI=1/C16H24N2O2/c1-12(11-18-15-5-3-2-4-6-15)20-16(19)13-7-9-14(17)10-8-13/h7-10,12,15,18H,2-6,11,17H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -3.02839  SlogP: 1.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776023  Sterimol/B1: 2.24693  Sterimol/B2: 2.94512  Sterimol/B3: 4.30828
  Sterimol/B4: 8.79502  Sterimol/L: 15.2748 
 
 Surface and Volume Properties
  Accessible surface: 559.851  Positive charged surface: 416.465  Negative charged surface: 143.386  Volume: 293.25
  Hydrophobic surface: 432.245  Hydrophilic surface: 127.606
 
 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:


MMs02839075
PUBCHEM-ZINC01995925