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CHEMBRIDGE-ZINC05027775

 MMsINC code: MMs00828780
Type: Ionized
Formula: C22H31N2O4+
SMILES:   O(CC(=O)NC(C)c1ccccc1)c1ccc(cc1OC)C[NH2+]C(CC)CO
InChI:   InChI=1/C22H30N2O4/c1-4-19(14-25)23-13-17-10-11-20(21(12-17)27-3)28-15-22(26)24-16(2)18-8-6-5-7-9-18/h5-12,16,19,23,25H,4,13-15H2,1-3H3,(H,24,26)/p+1/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.79587  SlogP: 2.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622333  Sterimol/B1: 4.02071  Sterimol/B2: 4.11386  Sterimol/B3: 4.48223
  Sterimol/B4: 7.32302  Sterimol/L: 21.0848 
 
 Surface and Volume Properties
  Accessible surface: 753.101  Positive charged surface: 541.883  Negative charged surface: 211.219  Volume: 401.875
  Hydrophobic surface: 601.01  Hydrophilic surface: 152.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00828779
CHEMBRIDGE-ZINC05027775