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IFLAB-ZINC02457475

 MMsINC code: MMs01990581
Type: Neutral
Formula: C22H20N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H20N2O3/c25-21(17-8-10-18(11-9-17)22(26)27)24-14-12-23(13-15-24)20-7-3-5-16-4-1-2-6-19(16)20/h1-11H,12-15H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.388 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: 0.103295  Sterimol/B1: 2.37173  Sterimol/B2: 3.98438  Sterimol/B3: 4.7399
  Sterimol/B4: 6.12289  Sterimol/L: 17.7652 
 
 Surface and Volume Properties
  Accessible surface: 609.211  Positive charged surface: 362.03  Negative charged surface: 238.072  Volume: 345
  Hydrophobic surface: 469.883  Hydrophilic surface: 139.328
 
 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


MMs01990582
IFLAB-ZINC02457475