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IBS-ZINC05347070

 MMsINC code: MMs01942313
Type: Neutral
Formula: C16H27N5O
SMILES:   OCCCNc1ncnc2n(CCCN(C)C)c(C)c(c12)C
InChI:   InChI=1/C16H27N5O/c1-12-13(2)21(9-6-8-20(3)4)16-14(12)15(18-11-19-16)17-7-5-10-22/h11,22H,5-10H2,1-4H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=37.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -2.38918  SlogP: 2.06054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042873  Sterimol/B1: 2.80204  Sterimol/B2: 3.15495  Sterimol/B3: 3.89618
  Sterimol/B4: 7.44226  Sterimol/L: 19.3035 
 
 Surface and Volume Properties
  Accessible surface: 608.059  Positive charged surface: 508.562  Negative charged surface: 93.6914  Volume: 320.375
  Hydrophobic surface: 483.36  Hydrophilic surface: 124.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01942314
IBS-ZINC05347070