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NCID-ZINC05665462

 MMsINC code: MMs02485842
Type: Neutral
Formula: C16H32N4O
SMILES:   O=C(NCCCCCNC(N)=N)C1CC1CCCCCC
InChI:   InChI=1/C16H32N4O/c1-2-3-4-6-9-13-12-14(13)15(21)19-10-7-5-8-11-20-16(17)18/h13-14H,2-12H2,1H3,(H,19,21)(H4,17,18,20)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=-20.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.459 g/mol  logS: -4.08914  SlogP: 2.36247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138681  Sterimol/B1: 2.65457  Sterimol/B2: 3.30593  Sterimol/B3: 3.77039
  Sterimol/B4: 6.71093  Sterimol/L: 23.0088 
 
 Surface and Volume Properties
  Accessible surface: 667.044  Positive charged surface: 534.632  Negative charged surface: 132.412  Volume: 327.375
  Hydrophobic surface: 444.573  Hydrophilic surface: 222.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02485843
NCID-ZINC05665462