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IBS-ZINC02344003

 MMsINC code: MMs01838185
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(CC(=O)N\N=C/1\c2c(N(CCc3ccccc3)C\1=O)cccc2)c1ccccc1C
InChI:   InChI=1/C25H23N3O3/c1-18-9-5-8-14-22(18)31-17-23(29)26-27-24-20-12-6-7-13-21(20)28(25(24)30)16-15-19-10-3-2-4-11-19/h2-14H,15-17H2,1H3,(H,26,29)/b27-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.14855  SlogP: 3.48359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00866239  Sterimol/B1: 2.55393  Sterimol/B2: 3.15556  Sterimol/B3: 6.28769
  Sterimol/B4: 7.77211  Sterimol/L: 21.038 
 
 Surface and Volume Properties
  Accessible surface: 737.802  Positive charged surface: 420.746  Negative charged surface: 317.056  Volume: 404.125
  Hydrophobic surface: 636.928  Hydrophilic surface: 100.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.