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IFLAB-ZINC02457313

 MMsINC code: MMs01990429
Type: Neutral
Formula: C25H24N2O3
SMILES:   OC(=O)c1ccccc1C(=O)N1CCN(CC1)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C25H24N2O3/c28-24(22-8-4-5-9-23(22)25(29)30)27-16-14-26(15-17-27)21-12-10-20(11-13-21)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.38139  SlogP: 3.93797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708109  Sterimol/B1: 3.52285  Sterimol/B2: 4.10819  Sterimol/B3: 4.91028
  Sterimol/B4: 5.09839  Sterimol/L: 19.5671 
 
 Surface and Volume Properties
  Accessible surface: 675.545  Positive charged surface: 425.059  Negative charged surface: 250.487  Volume: 393.125
  Hydrophobic surface: 560.41  Hydrophilic surface: 115.135
 
 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


MMs01990430
IFLAB-ZINC02457313