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ANALYTICONDISCOVERY-ZINC05414898

 MMsINC code: MMs00037077
Type: Neutral
Formula: C26H33N3O4
SMILES:   O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCc2ccccc2)ccc1)CC
InChI:   InChI=1/C26H33N3O4/c1-3-20-18-29(26(32)28-23-12-8-11-22(15-23)25(31)33-4-2)14-13-21(20)16-24(30)27-17-19-9-6-5-7-10-19/h5-12,15,20-21H,3-4,13-14,16-18H2,1-2H3,(H,27,30)(H,28,32)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.567 g/mol  logS: -5.19923  SlogP: 4.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413024  Sterimol/B1: 2.29892  Sterimol/B2: 2.68723  Sterimol/B3: 5.58943
  Sterimol/B4: 8.57961  Sterimol/L: 25.135 
 
 Surface and Volume Properties
  Accessible surface: 806.144  Positive charged surface: 546.925  Negative charged surface: 259.218  Volume: 452.5
  Hydrophobic surface: 652.336  Hydrophilic surface: 153.808
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.