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PUBCHEM-ZINC03696151

 MMsINC code: MMs03046188
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O(C)c1c2c(ccc1OC)C([NH2+]CC2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24N2O2/c1-21(2)14-7-5-13(6-8-14)18-15-9-10-17(22-3)19(23-4)16(15)11-12-20-18/h5-10,18,20H,11-12H2,1-4H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -3.08093  SlogP: 2.07417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805676  Sterimol/B1: 3.11612  Sterimol/B2: 4.60174  Sterimol/B3: 5.00978
  Sterimol/B4: 6.31004  Sterimol/L: 16.594 
 
 Surface and Volume Properties
  Accessible surface: 590.802  Positive charged surface: 507.494  Negative charged surface: 83.3084  Volume: 328.875
  Hydrophobic surface: 545.036  Hydrophilic surface: 45.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03046187
PUBCHEM-ZINC03696151