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ENAMINE-ZINC03459285

 MMsINC code: MMs01456123
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)NCc2ccccc2)C(=O)NC12CC(CC(C2)C)(C)C
InChI:   InChI=1/C20H27N3O3/c1-14-9-19(2,3)13-20(10-14)17(25)23(18(26)22-20)12-16(24)21-11-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,21,24)(H,22,26)/t14-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.99176  SlogP: 2.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878838  Sterimol/B1: 2.09274  Sterimol/B2: 3.03596  Sterimol/B3: 5.32924
  Sterimol/B4: 7.18316  Sterimol/L: 18.3082 
 
 Surface and Volume Properties
  Accessible surface: 632.393  Positive charged surface: 417.813  Negative charged surface: 214.581  Volume: 353.5
  Hydrophobic surface: 451.372  Hydrophilic surface: 181.021
 
 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.