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ENAMINE-ZINC05798111

 MMsINC code: MMs01640395
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H31N3O3/c1-14(2)16-9-11-17(12-10-16)22(4)20(27)25(21(28)24-22)13-19(26)23-18-8-6-5-7-15(18)3/h9-12,14-15,18H,5-8,13H2,1-4H3,(H,23,26)(H,24,28)/t15-,18+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -5.47944  SlogP: 3.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672939  Sterimol/B1: 2.32714  Sterimol/B2: 3.49761  Sterimol/B3: 5.76213
  Sterimol/B4: 6.00257  Sterimol/L: 18.7669 
 
 Surface and Volume Properties
  Accessible surface: 676.64  Positive charged surface: 457.767  Negative charged surface: 218.873  Volume: 389.25
  Hydrophobic surface: 491.724  Hydrophilic surface: 184.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.