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IBS-ZINC01901954

 MMsINC code: MMs01780310
Type: Neutral
Formula: C18H26N2O3
SMILES:   O1C(=O)C(CC1(C(=O)CNc1ncccc1)C)CCCCCC
InChI:   InChI=1/C18H26N2O3/c1-3-4-5-6-9-14-12-18(2,23-17(14)22)15(21)13-20-16-10-7-8-11-19-16/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,19,20)/t14-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=46.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -4.31159  SlogP: 3.3548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498615  Sterimol/B1: 2.64271  Sterimol/B2: 3.57284  Sterimol/B3: 3.88151
  Sterimol/B4: 7.26193  Sterimol/L: 19.8152 
 
 Surface and Volume Properties
  Accessible surface: 622.986  Positive charged surface: 437.797  Negative charged surface: 185.189  Volume: 326.375
  Hydrophobic surface: 464.666  Hydrophilic surface: 158.32
 
 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.