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NCID-ZINC01673806

 MMsINC code: MMs02309604
Type: Ionized
Formula: C23H31N2O4+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC([NH3+])C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C23H30N2O4/c1-16(2)13-21(23(27)28-3)25-22(26)20(24)14-17-9-11-19(12-10-17)29-15-18-7-5-4-6-8-18/h4-12,16,20-21H,13-15,24H2,1-3H3,(H,25,26)/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -5.04532  SlogP: 2.38887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039333  Sterimol/B1: 3.31061  Sterimol/B2: 3.40457  Sterimol/B3: 4.89713
  Sterimol/B4: 6.74869  Sterimol/L: 23.0463 
 
 Surface and Volume Properties
  Accessible surface: 761.855  Positive charged surface: 525.543  Negative charged surface: 236.312  Volume: 415
  Hydrophobic surface: 602.557  Hydrophilic surface: 159.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02309603
NCID-ZINC01673806