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ENAMINE-ZINC04515159

 MMsINC code: MMs01544855
Type: Neutral
Formula: C17H29N3O3
SMILES:   O=C1N(CC(=O)N(C(C)C)C(C)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C17H29N3O3/c1-11(2)20(12(3)4)14(21)10-19-15(22)17(18-16(19)23)9-7-6-8-13(17)5/h11-13H,6-10H2,1-5H3,(H,18,23)/t13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -3.08282  SlogP: 2.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139147  Sterimol/B1: 2.08185  Sterimol/B2: 4.22145  Sterimol/B3: 4.38461
  Sterimol/B4: 6.9393  Sterimol/L: 14.0182 
 
 Surface and Volume Properties
  Accessible surface: 560.637  Positive charged surface: 389.151  Negative charged surface: 171.486  Volume: 325.875
  Hydrophobic surface: 387.105  Hydrophilic surface: 173.532
 
 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.