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CHEMDIV-ZINC05129432

 MMsINC code: MMs00990484
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)C(Nc2ccccc2)=C1CC(O)=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-31-20-14-12-17(13-15-20)24-21(16-22(28)29)23(26-18-8-4-2-5-9-18)25(30)27(24)19-10-6-3-7-11-19/h2-15,24,26H,16H2,1H3,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.49762  SlogP: 4.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123251  Sterimol/B1: 2.05232  Sterimol/B2: 4.91102  Sterimol/B3: 5.92515
  Sterimol/B4: 8.9021  Sterimol/L: 17.3528 
 
 Surface and Volume Properties
  Accessible surface: 668.427  Positive charged surface: 419.66  Negative charged surface: 248.767  Volume: 395.5
  Hydrophobic surface: 556.022  Hydrophilic surface: 112.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00990485
CHEMDIV-ZINC05129432