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PUBCHEM-ZINC00627316

 MMsINC code: MMs02715457
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4/c1-14-10-12-15(13-11-14)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h4-5,8-13,16-17H,2-3,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.1225  SlogP: 4.07682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869571  Sterimol/B1: 2.14539  Sterimol/B2: 4.04775  Sterimol/B3: 4.76153
  Sterimol/B4: 10.3643  Sterimol/L: 16.2945 
 
 Surface and Volume Properties
  Accessible surface: 656.52  Positive charged surface: 414.735  Negative charged surface: 241.785  Volume: 364.375
  Hydrophobic surface: 538.233  Hydrophilic surface: 118.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02715458
PUBCHEM-ZINC00627316