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NCID-ZINC01761514

 MMsINC code: MMs02367543
Type: Neutral
Formula: C18H27N5O
SMILES:   O=C(N1CCCCC1)c1cnc2n(ncc2c1NCCCC)CC
InChI:   InChI=1/C18H27N5O/c1-3-5-9-19-16-14-13-21-23(4-2)17(14)20-12-15(16)18(24)22-10-7-6-8-11-22/h12-13H,3-11H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=110.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -3.50269  SlogP: 3.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958292  Sterimol/B1: 2.45446  Sterimol/B2: 3.60698  Sterimol/B3: 4.47696
  Sterimol/B4: 9.67639  Sterimol/L: 15.2233 
 
 Surface and Volume Properties
  Accessible surface: 599.966  Positive charged surface: 465.118  Negative charged surface: 130.271  Volume: 336.5
  Hydrophobic surface: 489.475  Hydrophilic surface: 110.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.