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IBS-ZINC06759275

 MMsINC code: MMs01969473
Type: Neutral
Formula: C24H26N2O5
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccc(cc1)C(OC)=O)c(cc(O)c2CN1CCN(CC1)C)C
InChI:   InChI=1/C24H26N2O5/c1-15-12-19(27)18(14-26-10-8-25(2)9-11-26)23-21(15)22(28)20(31-23)13-16-4-6-17(7-5-16)24(29)30-3/h4-7,12-13,27H,8-11,14H2,1-3H3/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.96037  SlogP: 3.11722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127085  Sterimol/B1: 2.94059  Sterimol/B2: 4.19768  Sterimol/B3: 4.30068
  Sterimol/B4: 10.0132  Sterimol/L: 16.7502 
 
 Surface and Volume Properties
  Accessible surface: 689.997  Positive charged surface: 506.066  Negative charged surface: 183.931  Volume: 404.25
  Hydrophobic surface: 562.691  Hydrophilic surface: 127.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01969474
IBS-ZINC06759275