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ASINEX-ZINC00357275

 MMsINC code: MMs00123737
Type: Neutral
Formula: C17H32N6
SMILES:   n1c(nc(nc1NC(CC)C)NC(CC)C)N1CCCCCC1
InChI:   InChI=1/C17H32N6/c1-5-13(3)18-15-20-16(19-14(4)6-2)22-17(21-15)23-11-9-7-8-10-12-23/h13-14H,5-12H2,1-4H3,(H2,18,19,20,21,22)/t13-,14+

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Potential Energy
Epot(MMFF94)=-3.81434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.485 g/mol  logS: -4.44405  SlogP: 3.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125457  Sterimol/B1: 2.23793  Sterimol/B2: 2.43587  Sterimol/B3: 5.56293
  Sterimol/B4: 9.83255  Sterimol/L: 14.0587 
 
 Surface and Volume Properties
  Accessible surface: 626.9  Positive charged surface: 495.36  Negative charged surface: 131.54  Volume: 345.5
  Hydrophobic surface: 481.225  Hydrophilic surface: 145.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.