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AURORAFEINCHEMIE-ZINC04083738

 MMsINC code: MMs00467555
Type: Neutral
Formula: C22H34N4O4
SMILES:   O(C)c1ccccc1CNC(=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)26-11-9-16(10-12-26)21(28)25-15(3)20(27)24-13-17-7-5-6-8-18(17)30-4/h5-8,14-16,19H,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)=88.5452 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: 0.0415228  Sterimol/B1: 2.3541  Sterimol/B2: 2.6628  Sterimol/B3: 4.48069
  Sterimol/B4: 7.83861  Sterimol/L: 20.6724 
 
 Surface and Volume Properties
  Accessible surface: 737.553  Positive charged surface: 534.034  Negative charged surface: 203.519  Volume: 414.875
  Hydrophobic surface: 534.042  Hydrophilic surface: 203.511
 
 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


MMs00467556
AURORAFEINCHEMIE-ZINC04083738