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ENAMINE-ZINC03534393

 MMsINC code: MMs01495489
Type: Neutral
Formula: C24H32N3O3+
SMILES:   O(C)c1ccc(cc1)C([NH+](C)C)CNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
InChI:   InChI=1/C24H31N3O3/c1-17-5-7-18(8-6-17)15-27-16-20(13-23(27)28)24(29)25-14-22(26(2)3)19-9-11-21(30-4)12-10-19/h5-12,20,22H,13-16H2,1-4H3,(H,25,29)/p+1/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -3.55053  SlogP: 1.71602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708599  Sterimol/B1: 2.19531  Sterimol/B2: 2.98472  Sterimol/B3: 5.8557
  Sterimol/B4: 8.65645  Sterimol/L: 21.2755 
 
 Surface and Volume Properties
  Accessible surface: 739.973  Positive charged surface: 556.999  Negative charged surface: 182.975  Volume: 423.125
  Hydrophobic surface: 624.986  Hydrophilic surface: 114.987
 
 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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Ions/Tautomers related molecules


MMs01495490
ENAMINE-ZINC03534393