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ENAMINE-ZINC02627661

 MMsINC code: MMs01259955
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC1(CCc1ccccc1)C
InChI:   InChI=1/C22H25N3O3/c1-16-8-10-18(11-9-16)14-23-19(26)15-25-20(27)22(2,24-21(25)28)13-12-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,23,26)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.80723  SlogP: 2.82089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497346  Sterimol/B1: 3.39709  Sterimol/B2: 4.53795  Sterimol/B3: 5.01027
  Sterimol/B4: 6.07476  Sterimol/L: 20.2691 
 
 Surface and Volume Properties
  Accessible surface: 698.685  Positive charged surface: 414.927  Negative charged surface: 283.758  Volume: 374.5
  Hydrophobic surface: 539.16  Hydrophilic surface: 159.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.