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ENAMINE-ZINC03415655

 MMsINC code: MMs01428581
Type: Tautomer
Formula: C25H27N3O3
SMILES:   O(c1cc(NC(=O)CN(CC(=O)Nc2c(cccc2C)C)C)ccc1)c1ccccc1
InChI:   InChI=1/C25H27N3O3/c1-18-9-7-10-19(2)25(18)27-24(30)17-28(3)16-23(29)26-20-11-8-14-22(15-20)31-21-12-5-4-6-13-21/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.58494  SlogP: 4.60474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04225  Sterimol/B1: 2.31596  Sterimol/B2: 3.25278  Sterimol/B3: 4.71493
  Sterimol/B4: 6.58237  Sterimol/L: 23.1414 
 
 Surface and Volume Properties
  Accessible surface: 738.492  Positive charged surface: 471.988  Negative charged surface: 266.504  Volume: 415.5
  Hydrophobic surface: 668.821  Hydrophilic surface: 69.671
 
 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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Parent related molecule:


MMs01428580
ENAMINE-ZINC03415655