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PUBCHEM-ZINC05831869

 MMsINC code: MMs03405970
Type: Neutral
Formula: C17H23N3O3
SMILES:   O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(O)=O)CCCC
InChI:   InChI=1/C17H23N3O3/c1-5-6-7-11-8-12(15(21)22)13(18-9-11)14-19-16(23)17(4,20-14)10(2)3/h8-10H,5-7H2,1-4H3,(H,21,22)(H,19,20,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=95.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -3.7902  SlogP: 2.41347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800206  Sterimol/B1: 2.39228  Sterimol/B2: 3.80087  Sterimol/B3: 5.76422
  Sterimol/B4: 5.90325  Sterimol/L: 17.3535 
 
 Surface and Volume Properties
  Accessible surface: 573.309  Positive charged surface: 388.633  Negative charged surface: 184.676  Volume: 311.75
  Hydrophobic surface: 344.388  Hydrophilic surface: 228.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03405971
PUBCHEM-ZINC05831869