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PUBCHEM-ZINC03678676

 MMsINC code: MMs03040184
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O(CC)c1cc(C)c(cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C
InChI:   InChI=1/C23H26N2O3/c1-5-28-20-11-14(3)13(2)10-17(20)22-21-16(12-19(25-22)23(26)27-4)15-8-6-7-9-18(15)24-21/h6-11,19,22,24-25H,5,12H2,1-4H3/p+1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.22918  SlogP: 3.02941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13147  Sterimol/B1: 2.33745  Sterimol/B2: 3.00065  Sterimol/B3: 5.38081
  Sterimol/B4: 9.82726  Sterimol/L: 15.0761 
 
 Surface and Volume Properties
  Accessible surface: 671.593  Positive charged surface: 476.871  Negative charged surface: 189.918  Volume: 384.875
  Hydrophobic surface: 591.708  Hydrophilic surface: 79.885
 
 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:


MMs03040183
PUBCHEM-ZINC03678676