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ENAMINE-ZINC03592809

 MMsINC code: MMs01519277
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC(=O)N2CC(CC(C2)C)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C18H29N3O3/c1-13-9-14(2)11-20(10-13)15(22)12-21-16(23)18(19-17(21)24)7-5-3-4-6-8-18/h13-14H,3-12H2,1-2H3,(H,19,24)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=55.1415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.24512  SlogP: 2.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729592  Sterimol/B1: 2.29134  Sterimol/B2: 2.61225  Sterimol/B3: 5.88862
  Sterimol/B4: 6.32476  Sterimol/L: 16.3838 
 
 Surface and Volume Properties
  Accessible surface: 575.009  Positive charged surface: 414.623  Negative charged surface: 160.385  Volume: 332.375
  Hydrophobic surface: 432.366  Hydrophilic surface: 142.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.