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IBS-ZINC03882116

 MMsINC code: MMs01871667
Type: Neutral
Formula: C27H21N3O5
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(c1ccc(cc1)C(O)
=O)C2=O
InChI:   InChI=1/C27H21N3O5/c1-35-18-6-4-5-16(13-18)24-23-20(19-7-2-3-8-21(19)28-23)14-22-25(31)29(27(34)30(22)24)17-11-9-15(10-12-17)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.481 g/mol  logS: -5.93463  SlogP: 4.45307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609461  Sterimol/B1: 2.28401  Sterimol/B2: 3.74185  Sterimol/B3: 3.93514
  Sterimol/B4: 12.4935  Sterimol/L: 19.039 
 
 Surface and Volume Properties
  Accessible surface: 706.463  Positive charged surface: 426.469  Negative charged surface: 274.721  Volume: 420
  Hydrophobic surface: 536.224  Hydrophilic surface: 170.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01871668
IBS-ZINC03882116