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VITASM-ZINC04675693

 MMsINC code: MMs03955100
Type: Neutral
Formula: C17H30N2O2
SMILES:   O=C(NCCC=1CCCCC=1)CCC(=O)NCCC(C)C
InChI:   InChI=1/C17H30N2O2/c1-14(2)10-12-18-16(20)8-9-17(21)19-13-11-15-6-4-3-5-7-15/h6,14H,3-5,7-13H2,1-2H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=12.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -3.22629  SlogP: 2.9356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02554  Sterimol/B1: 2.37344  Sterimol/B2: 3.67456  Sterimol/B3: 3.77128
  Sterimol/B4: 4.55358  Sterimol/L: 22.1524 
 
 Surface and Volume Properties
  Accessible surface: 633.634  Positive charged surface: 485.247  Negative charged surface: 148.387  Volume: 320.875
  Hydrophobic surface: 485.039  Hydrophilic surface: 148.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.