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VITASM-ZINC04694328

 MMsINC code: MMs03957474
Type: Neutral
Formula: C14H27N3O2
SMILES:   O=C(NC1CCCCC1)C(=O)NCC(CN(C)C)C
InChI:   InChI=1/C14H27N3O2/c1-11(10-17(2)3)9-15-13(18)14(19)16-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,15,18)(H,16,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=40.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.389 g/mol  logS: -1.70825  SlogP: 0.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402444  Sterimol/B1: 2.20779  Sterimol/B2: 2.81907  Sterimol/B3: 3.99276
  Sterimol/B4: 5.36954  Sterimol/L: 18.6065 
 
 Surface and Volume Properties
  Accessible surface: 565.599  Positive charged surface: 459.623  Negative charged surface: 105.976  Volume: 286.125
  Hydrophobic surface: 453.892  Hydrophilic surface: 111.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03957475
VITASM-ZINC04694328