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PUBCHEM-ZINC05615722

 MMsINC code: MMs03325397
Type: Neutral
Formula: C18H31N3O
SMILES:   O\N=C/1\CCCCCCCCCCC\1n1cc(nc1CC)C
InChI:   InChI=1/C18H31N3O/c1-3-18-19-15(2)14-21(18)17-13-11-9-7-5-4-6-8-10-12-16(17)20-22/h14,17,22H,3-13H2,1-2H3/b20-16-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=104.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.466 g/mol  logS: -4.26452  SlogP: 5.13529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252836  Sterimol/B1: 2.01216  Sterimol/B2: 2.60822  Sterimol/B3: 6.14081
  Sterimol/B4: 7.5044  Sterimol/L: 14.654 
 
 Surface and Volume Properties
  Accessible surface: 556.607  Positive charged surface: 416.817  Negative charged surface: 139.79  Volume: 331.625
  Hydrophobic surface: 467.03  Hydrophilic surface: 89.577
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.