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IBS-ZINC02421724

 MMsINC code: MMs01858693
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)c2ccccc2)C1
InChI:   InChI=1/C25H25N3O3/c1-3-20(17-7-5-4-6-8-17)24(30)28-25-26-15-21-22(27-25)13-18(14-23(21)29)16-9-11-19(31-2)12-10-16/h4-12,15,18,20H,3,13-14H2,1-2H3,(H,26,27,28,30)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.91586  SlogP: 4.53017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387296  Sterimol/B1: 2.16194  Sterimol/B2: 3.30838  Sterimol/B3: 4.5081
  Sterimol/B4: 8.67473  Sterimol/L: 22.3426 
 
 Surface and Volume Properties
  Accessible surface: 719.256  Positive charged surface: 482.903  Negative charged surface: 236.352  Volume: 403.625
  Hydrophobic surface: 583.31  Hydrophilic surface: 135.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.