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BACHEM-ZINC02561144

 MMsINC code: MMs00484224
Type: Neutral
Formula: C22H32N4O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)Cc1c2c([nH]c1)cccc2)C(CC)C
InChI:   InChI=1/C22H32N4O4/c1-5-13(4)19(22(29)30)26-20(27)17(25-21(28)18(23)12(2)3)10-14-11-24-16-9-7-6-8-15(14)16/h6-9,11-13,17-19,24H,5,10,23H2,1-4H3,(H,25,28)(H,26,27)(H,29,30)/t13-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -3.71887  SlogP: 1.79397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108974  Sterimol/B1: 3.15234  Sterimol/B2: 5.72745  Sterimol/B3: 6.34491
  Sterimol/B4: 6.51967  Sterimol/L: 17.825 
 
 Surface and Volume Properties
  Accessible surface: 703.138  Positive charged surface: 459.686  Negative charged surface: 240.492  Volume: 412.5
  Hydrophobic surface: 426.047  Hydrophilic surface: 277.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.