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PUBCHEM-ZINC06268047

 MMsINC code: MMs03648943
Type: Neutral
Formula: C16H31N3O2
SMILES:   O=C(NC1CCCC(C)C1C)CCC(=O)NCCN(C)C
InChI:   InChI=1/C16H31N3O2/c1-12-6-5-7-14(13(12)2)18-16(21)9-8-15(20)17-10-11-19(3)4/h12-14H,5-11H2,1-4H3,(H,17,20)(H,18,21)/t12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=32.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.443 g/mol  logS: -1.78554  SlogP: 1.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218537  Sterimol/B1: 2.86028  Sterimol/B2: 3.0191  Sterimol/B3: 3.25793
  Sterimol/B4: 5.83494  Sterimol/L: 20.5644 
 
 Surface and Volume Properties
  Accessible surface: 611.75  Positive charged surface: 503.453  Negative charged surface: 108.296  Volume: 320.875
  Hydrophobic surface: 487.421  Hydrophilic surface: 124.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03648944
PUBCHEM-ZINC06268047