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AURORAFEINCHEMIE-ZINC04082372

 MMsINC code: MMs00467294
Type: Neutral
Formula: C22H34N4O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C(C)C)C
InChI:   InChI=1/C22H34N4O4/c1-14(2)19(23)22(29)26-11-9-17(10-12-26)21(28)25-15(3)20(27)24-13-16-5-7-18(30-4)8-6-16/h5-8,14-15,17,19H,9-13,23H2,1-4H3,(H,24,27)(H,25,28)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -2.87872  SlogP: 1.3044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420343  Sterimol/B1: 2.31697  Sterimol/B2: 3.05227  Sterimol/B3: 4.57171
  Sterimol/B4: 8.26343  Sterimol/L: 22.4345 
 
 Surface and Volume Properties
  Accessible surface: 748.22  Positive charged surface: 539.243  Negative charged surface: 208.977  Volume: 417.875
  Hydrophobic surface: 534.321  Hydrophilic surface: 213.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00467295
AURORAFEINCHEMIE-ZINC04082372