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IFLAB-ZINC02457491

 MMsINC code: MMs01990600
Type: Neutral
Formula: C22H20N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H20N2O3/c25-21(17-5-7-18(8-6-17)22(26)27)24-13-11-23(12-14-24)20-10-9-16-3-1-2-4-19(16)15-20/h1-10,15H,11-14H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -5.14289  SlogP: 3.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523687  Sterimol/B1: 3.10398  Sterimol/B2: 3.40092  Sterimol/B3: 4.28016
  Sterimol/B4: 6.70327  Sterimol/L: 18.4721 
 
 Surface and Volume Properties
  Accessible surface: 610.78  Positive charged surface: 361.866  Negative charged surface: 237.974  Volume: 344.875
  Hydrophobic surface: 469.524  Hydrophilic surface: 141.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01990601
IFLAB-ZINC02457491