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IBS-ZINC05206552

 MMsINC code: MMs01930092
Type: Neutral
Formula: C24H35N3O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(=O)NC1CCCCC1)C)cccc2
InChI:   InChI=1/C24H35N3O4/c1-16(21(28)26-19-12-6-5-7-13-19)25-22(29)20-14-17-10-8-9-11-18(17)15-27(20)23(30)31-24(2,3)4/h8-11,16,19-20H,5-7,12-15H2,1-4H3,(H,25,29)(H,26,28)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -4.81083  SlogP: 3.56837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725754  Sterimol/B1: 2.0498  Sterimol/B2: 2.53559  Sterimol/B3: 5.17204
  Sterimol/B4: 9.94866  Sterimol/L: 19.737 
 
 Surface and Volume Properties
  Accessible surface: 730.936  Positive charged surface: 522.54  Negative charged surface: 208.396  Volume: 433.125
  Hydrophobic surface: 608.936  Hydrophilic surface: 122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.