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NCID-ZINC01756824

 MMsINC code: MMs02365108
Type: Neutral
Formula: C17H30N4O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1ccc(nc1)N(C)C
InChI:   InChI=1/C17H30N4O/c1-6-21(7-2)12-8-9-14(3)19-17(22)15-10-11-16(18-13-15)20(4)5/h10-11,13-14H,6-9,12H2,1-5H3,(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.454 g/mol  logS: -1.7946  SlogP: 2.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109052  Sterimol/B1: 2.46317  Sterimol/B2: 2.61385  Sterimol/B3: 6.25618
  Sterimol/B4: 8.35579  Sterimol/L: 16.367 
 
 Surface and Volume Properties
  Accessible surface: 638.939  Positive charged surface: 512.778  Negative charged surface: 126.162  Volume: 337.125
  Hydrophobic surface: 527.328  Hydrophilic surface: 111.611
 
 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


MMs02365109
NCID-ZINC01756824