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ENAMINE-ZINC04871953

 MMsINC code: MMs01561367
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(CC)c1ccc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C25H22N2O3/c1-3-30-20-13-11-19(12-14-20)27-24(28)22-10-5-4-9-21(22)23(25(27)29)16-26-18-8-6-7-17(2)15-18/h4-16,26H,3H2,1-2H3/b23-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.48306  SlogP: 5.03372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297108  Sterimol/B1: 2.7911  Sterimol/B2: 3.9857  Sterimol/B3: 4.17322
  Sterimol/B4: 10.9177  Sterimol/L: 18.6442 
 
 Surface and Volume Properties
  Accessible surface: 691.622  Positive charged surface: 395.794  Negative charged surface: 295.828  Volume: 388.625
  Hydrophobic surface: 608.524  Hydrophilic surface: 83.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01561368
ENAMINE-ZINC04871953