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ENAMINE-ZINC06206302

 MMsINC code: MMs01659720
Type: Neutral
Formula: C17H32N3O3+
SMILES:   O(CC)C(=O)N1CCN(CC1)C(=O)C[NH2+]C1CCCC(C)C1C
InChI:   InChI=1/C17H31N3O3/c1-4-23-17(22)20-10-8-19(9-11-20)16(21)12-18-15-7-5-6-13(2)14(15)3/h13-15,18H,4-12H2,1-3H3/p+1/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=38.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -2.20725  SlogP: 0.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449636  Sterimol/B1: 2.05181  Sterimol/B2: 3.5879  Sterimol/B3: 3.92203
  Sterimol/B4: 7.06994  Sterimol/L: 18.5602 
 
 Surface and Volume Properties
  Accessible surface: 628.615  Positive charged surface: 507.642  Negative charged surface: 120.973  Volume: 343.25
  Hydrophobic surface: 486.385  Hydrophilic surface: 142.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01659721
ENAMINE-ZINC06206302