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AURORAFEINCHEMIE-ZINC00486160

 MMsINC code: MMs00446955
Type: Ionized
Formula: C19H23N2O2+
SMILES:   O(C)c1ccc(cc1)C([NH+](C(C(O)c1ccccc1)C)C)C#N
InChI:   InChI=1/C19H22N2O2/c1-14(19(22)16-7-5-4-6-8-16)21(2)18(13-20)15-9-11-17(23-3)12-10-15/h4-12,14,18-19,22H,1-3H3/p+1/t14-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.405 g/mol  logS: -3.55226  SlogP: 2.08768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250583  Sterimol/B1: 2.56703  Sterimol/B2: 3.7297  Sterimol/B3: 6.67357
  Sterimol/B4: 7.15794  Sterimol/L: 13.146 
 
 Surface and Volume Properties
  Accessible surface: 534.511  Positive charged surface: 363.195  Negative charged surface: 171.316  Volume: 327.75
  Hydrophobic surface: 400.265  Hydrophilic surface: 134.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00446954
AURORAFEINCHEMIE-ZINC00486160