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PUBCHEM-ZINC01855009

 MMsINC code: MMs02827857
Type: Neutral
Formula: C19H35N3O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)NC1(CC(C)C)C1CCCCC1
InChI:   InChI=1/C19H35N3O2/c1-5-21(6-2)12-13-22-17(23)19(14-15(3)4,20-18(22)24)16-10-8-7-9-11-16/h15-16H,5-14H2,1-4H3,(H,20,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=51.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -4.32059  SlogP: 3.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11631  Sterimol/B1: 2.47293  Sterimol/B2: 5.29325  Sterimol/B3: 5.78644
  Sterimol/B4: 7.03889  Sterimol/L: 14.6583 
 
 Surface and Volume Properties
  Accessible surface: 611.622  Positive charged surface: 449.753  Negative charged surface: 161.869  Volume: 358.625
  Hydrophobic surface: 468  Hydrophilic surface: 143.622
 
 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


MMs02827858
PUBCHEM-ZINC01855009