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PUBCHEM-ZINC04622149

 MMsINC code: MMs03142747
Type: Neutral
Formula: C21H35N3O2
SMILES:   O=C(Nc1nc(NC(=O)C(CCCC)CC)ccc1)C(CCCC)CC
InChI:   InChI=1/C21H35N3O2/c1-5-9-12-16(7-3)20(25)23-18-14-11-15-19(22-18)24-21(26)17(8-4)13-10-6-2/h11,14-17H,5-10,12-13H2,1-4H3,(H2,22,23,24,25,26)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=52.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.53 g/mol  logS: -6.097  SlogP: 5.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246549  Sterimol/B1: 2.17447  Sterimol/B2: 2.55905  Sterimol/B3: 8.5052
  Sterimol/B4: 11.0461  Sterimol/L: 15.4256 
 
 Surface and Volume Properties
  Accessible surface: 703.332  Positive charged surface: 518.543  Negative charged surface: 184.789  Volume: 392.25
  Hydrophobic surface: 553.225  Hydrophilic surface: 150.107
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.