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IBS-ZINC01801633

 MMsINC code: MMs01775712
Type: Neutral
Formula: C29H29N3O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCc1c2c([nH]
c1)cccc2
InChI:   InChI=1/C29H29N3O5/c1-35-22-11-8-19(9-12-22)16-25(32-28(33)20-10-13-26(36-2)27(17-20)37-3)29(34)30-15-14-21-18-31-24-7-5-4-6-23(21)24/h4-13,16-18,31H,14-15H2,1-3H3,(H,30,34)(H,32,33)/b25-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.567 g/mol  logS: -6.31326  SlogP: 4.32347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825837  Sterimol/B1: 3.15856  Sterimol/B2: 4.19771  Sterimol/B3: 5.37117
  Sterimol/B4: 11.3787  Sterimol/L: 20.5547 
 
 Surface and Volume Properties
  Accessible surface: 850.414  Positive charged surface: 576.367  Negative charged surface: 268.691  Volume: 479.25
  Hydrophobic surface: 712.392  Hydrophilic surface: 138.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.