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ASINEX-ZINC00846684

 MMsINC code: MMs00190400
Type: Neutral
Formula: C32H31N3O5
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1ccc
(cc1C)C
InChI:   InChI=1/C32H31N3O5/c1-20-8-17-27(21(2)18-20)33-32(39)29(19-22-9-13-24(36)14-10-22)35-31(38)26-6-4-5-7-28(26)34-30(37)23-11-15-25(40-3)16-12-23/h4-18,29,36H,19H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.616 g/mol  logS: -7.64962  SlogP: 5.24971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598771  Sterimol/B1: 3.35971  Sterimol/B2: 5.27769  Sterimol/B3: 6.11514
  Sterimol/B4: 7.99591  Sterimol/L: 21.1749 
 
 Surface and Volume Properties
  Accessible surface: 806.147  Positive charged surface: 511.345  Negative charged surface: 294.802  Volume: 515.5
  Hydrophobic surface: 695.97  Hydrophilic surface: 110.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.