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ENAMINE-ZINC05798093

 MMsINC code: MMs01640381
Type: Neutral
Formula: C20H28N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NC(C)(C)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H28N4O4/c1-12(2)13-7-9-14(10-8-13)20(6)16(26)24(18(28)23-20)11-15(25)21-17(27)22-19(3,4)5/h7-10,12H,11H2,1-6H3,(H,23,28)(H2,21,22,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -5.01669  SlogP: 2.5128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666756  Sterimol/B1: 2.47325  Sterimol/B2: 3.44737  Sterimol/B3: 4.16083
  Sterimol/B4: 9.74975  Sterimol/L: 17.322 
 
 Surface and Volume Properties
  Accessible surface: 676.295  Positive charged surface: 447.859  Negative charged surface: 228.436  Volume: 376
  Hydrophobic surface: 406.044  Hydrophilic surface: 270.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.