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IFLAB-ZINC02457299

 MMsINC code: MMs01990418
Type: Neutral
Formula: C24H22N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H22N2O3/c27-23(20-6-8-21(9-7-20)24(28)29)26-16-14-25(15-17-26)22-12-10-19(11-13-22)18-4-2-1-3-5-18/h1-13H,14-17H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.69139  SlogP: 4.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458152  Sterimol/B1: 3.27842  Sterimol/B2: 3.83909  Sterimol/B3: 4.36479
  Sterimol/B4: 6.31179  Sterimol/L: 20.5568 
 
 Surface and Volume Properties
  Accessible surface: 658.276  Positive charged surface: 376.925  Negative charged surface: 269.694  Volume: 374.25
  Hydrophobic surface: 516.973  Hydrophilic surface: 141.303
 
 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


MMs01990419
IFLAB-ZINC02457299