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CHEMDIV-ZINC05129435

 MMsINC code: MMs00990486
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.265 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: 0.460238  Sterimol/B1: 2.06145  Sterimol/B2: 2.89099  Sterimol/B3: 9.38504
  Sterimol/B4: 9.53426  Sterimol/L: 14.3285 
 
 Surface and Volume Properties
  Accessible surface: 677.74  Positive charged surface: 410.515  Negative charged surface: 267.224  Volume: 396.75
  Hydrophobic surface: 541.484  Hydrophilic surface: 136.256
 
 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


MMs00990487
CHEMDIV-ZINC05129435