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PUBCHEM-ZINC05423054

 MMsINC code: MMs03265001
Type: Ionized
Formula: C10H17N2O+
SMILES:   OC(CN(C)c1ccccc1)C[NH3+]
InChI:   InChI=1/C10H16N2O/c1-12(8-10(13)7-11)9-5-3-2-4-6-9/h2-6,10,13H,7-8,11H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -0.77672  SlogP: -0.2744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140107  Sterimol/B1: 2.05106  Sterimol/B2: 3.17107  Sterimol/B3: 3.33819
  Sterimol/B4: 6.89903  Sterimol/L: 12.0583 
 
 Surface and Volume Properties
  Accessible surface: 408.285  Positive charged surface: 316.22  Negative charged surface: 92.0647  Volume: 198.5
  Hydrophobic surface: 301.536  Hydrophilic surface: 106.749
 
 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:


MMs03265000
PUBCHEM-ZINC05423054