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ASINEX-ZINC04965650

 MMsINC code: MMs00414630
Type: Neutral
Formula: C21H31N3O3
SMILES:   O(C)c1ccc(cc1NC(=O)C1CCCN(C1)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C21H31N3O3/c1-15-10-11-19(27-2)18(13-15)23-20(25)16-7-6-12-24(14-16)21(26)22-17-8-4-3-5-9-17/h10-11,13,16-17H,3-9,12,14H2,1-2H3,(H,22,26)(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.79907  SlogP: 3.69642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544761  Sterimol/B1: 2.43533  Sterimol/B2: 4.17656  Sterimol/B3: 5.15659
  Sterimol/B4: 7.48439  Sterimol/L: 18.9426 
 
 Surface and Volume Properties
  Accessible surface: 684.781  Positive charged surface: 529.775  Negative charged surface: 155.007  Volume: 375.375
  Hydrophobic surface: 618.936  Hydrophilic surface: 65.845
 
 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.