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PUBCHEM-ZINC05573002

 MMsINC code: MMs03310735
Type: Ionized
Formula: C19H25N2O+
SMILES:   OC(CC[NH+](CC)CC)c1cc2[nH]c3c(c2cc1)cccc3
InChI:   InChI=1/C19H24N2O/c1-3-21(4-2)12-11-19(22)14-9-10-16-15-7-5-6-8-17(15)20-18(16)13-14/h5-10,13,19-20,22H,3-4,11-12H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -4.02217  SlogP: 2.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686272  Sterimol/B1: 2.20457  Sterimol/B2: 2.55492  Sterimol/B3: 6.08203
  Sterimol/B4: 6.30273  Sterimol/L: 17.401 
 
 Surface and Volume Properties
  Accessible surface: 597.526  Positive charged surface: 392.161  Negative charged surface: 194.166  Volume: 320.625
  Hydrophobic surface: 478.79  Hydrophilic surface: 118.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03310734
PUBCHEM-ZINC05573002