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PUBCHEM-ZINC06382325

 MMsINC code: MMs03697119
Type: Ionized
Formula: C23H27N2O4+
SMILES:   OC1=C(C(=O)c2cc(ccc2C)C)C(N(CC[NH+](C)C)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C23H26N2O4/c1-14-8-9-15(2)18(12-14)21(27)19-20(16-6-5-7-17(26)13-16)25(11-10-24(3)4)23(29)22(19)28/h5-9,12-13,20,26,28H,10-11H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.32199  SlogP: 1.82734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.267827  Sterimol/B1: 3.39498  Sterimol/B2: 5.76342  Sterimol/B3: 6.39298
  Sterimol/B4: 6.66365  Sterimol/L: 15.5244 
 
 Surface and Volume Properties
  Accessible surface: 640.532  Positive charged surface: 428.576  Negative charged surface: 211.955  Volume: 395.625
  Hydrophobic surface: 444.038  Hydrophilic surface: 196.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03697113
PUBCHEM-ZINC06382325