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ASINEX-ZINC04908621

 MMsINC code: MMs00402580
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC1CCN(CC1)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H31N3O4/c1-4-17-5-8-19(9-6-17)25-23(28)16-27-13-11-20(12-14-27)26-24(29)18-7-10-21(30-2)22(15-18)31-3/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.06761  SlogP: 3.09907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609222  Sterimol/B1: 2.56112  Sterimol/B2: 3.70609  Sterimol/B3: 5.79681
  Sterimol/B4: 7.54348  Sterimol/L: 23.1905 
 
 Surface and Volume Properties
  Accessible surface: 775.427  Positive charged surface: 580.883  Negative charged surface: 194.543  Volume: 424.375
  Hydrophobic surface: 661.197  Hydrophilic surface: 114.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00402581
ASINEX-ZINC04908621