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PUBCHEM-ZINC03678547

 MMsINC code: MMs03040043
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O(C)c1ccc(cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)CC
InChI:   InChI=1/C22H24N2O3/c1-4-13-9-10-19(26-2)16(11-13)21-20-15(12-18(24-21)22(25)27-3)14-7-5-6-8-17(14)23-20/h5-11,18,21,23-24H,4,12H2,1-3H3/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.94327  SlogP: 2.58484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142909  Sterimol/B1: 3.71184  Sterimol/B2: 3.93548  Sterimol/B3: 4.16889
  Sterimol/B4: 9.17435  Sterimol/L: 14.2866 
 
 Surface and Volume Properties
  Accessible surface: 639.718  Positive charged surface: 475.278  Negative charged surface: 159.605  Volume: 365.75
  Hydrophobic surface: 552.557  Hydrophilic surface: 87.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03040042
PUBCHEM-ZINC03678547