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PUBCHEM-ZINC03678689

 MMsINC code: MMs03040202
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O(C)c1cc(ccc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C(C)C
InChI:   InChI=1/C23H26N2O3/c1-13(2)14-9-10-16(20(11-14)27-3)21-22-17(12-19(25-21)23(26)28-4)15-7-5-6-8-18(15)24-22/h5-11,13,19,21,24-25H,12H2,1-4H3/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.45849  SlogP: 3.14587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18923  Sterimol/B1: 2.02851  Sterimol/B2: 5.60693  Sterimol/B3: 7.24066
  Sterimol/B4: 7.81868  Sterimol/L: 15.595 
 
 Surface and Volume Properties
  Accessible surface: 678.101  Positive charged surface: 492.078  Negative charged surface: 180.615  Volume: 382
  Hydrophobic surface: 568.847  Hydrophilic surface: 109.254
 
 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:


MMs03040201
PUBCHEM-ZINC03678689