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CHEMDIV-ZINC02966704

 MMsINC code: MMs00899518
Type: Neutral
Formula: C18H31N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCCC1)C1CCCCC1
InChI:   InChI=1/C18H31N3O2/c22-17-10-9-16(21(17)15-7-2-1-3-8-15)18(23)19-11-6-14-20-12-4-5-13-20/h15-16H,1-14H2,(H,19,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.465 g/mol  logS: -2.1854  SlogP: 1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549417  Sterimol/B1: 2.52033  Sterimol/B2: 3.54545  Sterimol/B3: 3.68881
  Sterimol/B4: 7.84581  Sterimol/L: 17.7341 
 
 Surface and Volume Properties
  Accessible surface: 620.56  Positive charged surface: 507.295  Negative charged surface: 113.265  Volume: 335.375
  Hydrophobic surface: 563.092  Hydrophilic surface: 57.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00899519
CHEMDIV-ZINC02966704