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COMGENEX-ZINC04955560

 MMsINC code: MMs01171860
Type: Neutral
Formula: C19H37N3O2
SMILES:   O=C(N1CC(N(CC1)C(=O)CC(CC(C)(C)C)C)C)C(N)C(C)C
InChI:   InChI=1/C19H37N3O2/c1-13(2)17(20)18(24)21-8-9-22(15(4)12-21)16(23)10-14(3)11-19(5,6)7/h13-15,17H,8-12,20H2,1-7H3/t14-,15+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=126.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.524 g/mol  logS: -3.92231  SlogP: 2.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652522  Sterimol/B1: 2.34465  Sterimol/B2: 2.36758  Sterimol/B3: 4.6633
  Sterimol/B4: 8.0194  Sterimol/L: 17.6538 
 
 Surface and Volume Properties
  Accessible surface: 624.335  Positive charged surface: 451.55  Negative charged surface: 172.785  Volume: 366.75
  Hydrophobic surface: 423.382  Hydrophilic surface: 200.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01171861
COMGENEX-ZINC04955560