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BACHEM-ZINC04899876

 MMsINC code: MMs00485441
Type: Neutral
Formula: C25H35N3O3
SMILES:   OCC(NC(C(C)C)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H35N3O3/c1-17(2)15-21(24(30)26-20-13-9-6-10-14-20)28-25(31)23(18(3)4)27-22(16-29)19-11-7-5-8-12-19/h5-14,17-18,21-23,27,29H,15-16H2,1-4H3,(H,26,30)(H,28,31)/t21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -5.38201  SlogP: 3.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758606  Sterimol/B1: 2.71393  Sterimol/B2: 3.06006  Sterimol/B3: 5.18469
  Sterimol/B4: 8.50548  Sterimol/L: 20.2637 
 
 Surface and Volume Properties
  Accessible surface: 759.361  Positive charged surface: 485.972  Negative charged surface: 273.389  Volume: 441.625
  Hydrophobic surface: 600.004  Hydrophilic surface: 159.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00485442
BACHEM-ZINC04899876