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PUBCHEM-ZINC05284624

 MMsINC code: MMs03232566
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C#N)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-16(2)13-19(14-23)24-21(26)20(18-11-7-4-8-12-18)25-22(27)28-15-17-9-5-3-6-10-17/h3-12,16,19-20H,13,15H2,1-2H3,(H,24,26)(H,25,27)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.48509  SlogP: 4.07048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737192  Sterimol/B1: 2.09239  Sterimol/B2: 5.68161  Sterimol/B3: 6.08697
  Sterimol/B4: 6.92967  Sterimol/L: 19.1247 
 
 Surface and Volume Properties
  Accessible surface: 696.171  Positive charged surface: 410.521  Negative charged surface: 285.65  Volume: 382.5
  Hydrophobic surface: 506.515  Hydrophilic surface: 189.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.