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PUBCHEM-ZINC04622150

 MMsINC code: MMs03142748
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-/m1/s1

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Potential Energy
Epot(MMFF94)=58.9005 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: 0.0253822  Sterimol/B1: 3.41898  Sterimol/B2: 4.22952  Sterimol/B3: 4.62605
  Sterimol/B4: 5.29686  Sterimol/L: 24.1011 
 
 Surface and Volume Properties
  Accessible surface: 718.358  Positive charged surface: 512.58  Negative charged surface: 205.779  Volume: 388.125
  Hydrophobic surface: 542.267  Hydrophilic surface: 176.091
 
 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.