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CHEMBRIDGE-ZINC04948241

 MMsINC code: MMs00812677
Type: Ionized
Formula: C12H20NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]C(C)(C)C
InChI:   InChI=1/C12H19NO/c1-12(2,3)13-9-10-5-7-11(14-4)8-6-10/h5-8,13H,9H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.133  SlogP: 1.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817382  Sterimol/B1: 2.75735  Sterimol/B2: 2.87707  Sterimol/B3: 4.15721
  Sterimol/B4: 4.90428  Sterimol/L: 14.3275 
 
 Surface and Volume Properties
  Accessible surface: 444.958  Positive charged surface: 332.498  Negative charged surface: 112.46  Volume: 223.25
  Hydrophobic surface: 371.232  Hydrophilic surface: 73.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00812676
CHEMBRIDGE-ZINC04948241