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PUBCHEM-ZINC02005530

 MMsINC code: MMs02845876
Type: Ionized
Formula: C19H25N2O+
SMILES:   O=C(NC(CCC[NH+](C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H24N2O/c1-21(2)15-9-14-18(16-10-5-3-6-11-16)20-19(22)17-12-7-4-8-13-17/h3-8,10-13,18H,9,14-15H2,1-2H3,(H,20,22)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.57595  SlogP: 2.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17374  Sterimol/B1: 2.50353  Sterimol/B2: 5.32854  Sterimol/B3: 5.68066
  Sterimol/B4: 7.99294  Sterimol/L: 13.9683 
 
 Surface and Volume Properties
  Accessible surface: 611.902  Positive charged surface: 422.327  Negative charged surface: 189.575  Volume: 328.25
  Hydrophobic surface: 525.964  Hydrophilic surface: 85.938
 
 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:


MMs02845875
PUBCHEM-ZINC02005530