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IBS-ZINC04043726

 MMsINC code: MMs01877431
Type: Neutral
Formula: C20H31N5O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C20H31N5O5/c1-13(2)11-16(25-20(29)30-12-14-7-4-3-5-8-14)17(26)24-15(18(27)28)9-6-10-23-19(21)22/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.498 g/mol  logS: -4.05974  SlogP: 1.42657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119814  Sterimol/B1: 2.33696  Sterimol/B2: 4.26269  Sterimol/B3: 7.17837
  Sterimol/B4: 8.51932  Sterimol/L: 21.0208 
 
 Surface and Volume Properties
  Accessible surface: 765.876  Positive charged surface: 516.273  Negative charged surface: 249.604  Volume: 405.375
  Hydrophobic surface: 422.564  Hydrophilic surface: 343.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.