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BACHEM-ZINC04899877

 MMsINC code: MMs00485443
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)=131.266 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: 0.0939308  Sterimol/B1: 2.71873  Sterimol/B2: 3.06426  Sterimol/B3: 5.2292
  Sterimol/B4: 9.45418  Sterimol/L: 18.7207 
 
 Surface and Volume Properties
  Accessible surface: 756.634  Positive charged surface: 488.028  Negative charged surface: 268.606  Volume: 441.75
  Hydrophobic surface: 599.948  Hydrophilic surface: 156.686
 
 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


MMs00485444
BACHEM-ZINC04899877