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PUBCHEM-ZINC02007733

 MMsINC code: MMs02847265
Type: Ionized
Formula: C13H19N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccccc1C#N
InChI:   InChI=1/C13H18N2O2/c1-10(2)15-8-12(16)9-17-13-6-4-3-5-11(13)7-14/h3-6,10,12,15-16H,8-9H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -1.98062  SlogP: 0.269784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033448  Sterimol/B1: 2.19258  Sterimol/B2: 3.7518  Sterimol/B3: 4.49035
  Sterimol/B4: 5.07257  Sterimol/L: 15.8733 
 
 Surface and Volume Properties
  Accessible surface: 503.067  Positive charged surface: 336.795  Negative charged surface: 166.272  Volume: 249.25
  Hydrophobic surface: 345.77  Hydrophilic surface: 157.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02847264
PUBCHEM-ZINC02007733