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PUBCHEM-ZINC05840422

 MMsINC code: MMs03410489
Type: Neutral
Formula: C20H30N6
SMILES:   n1c(N)c2nc(CC3CCCCC3)c(nc2nc1N)CC1CCCCC1
InChI:   InChI=1/C20H30N6/c21-18-17-19(26-20(22)25-18)24-16(12-14-9-5-2-6-10-14)15(23-17)11-13-7-3-1-4-8-13/h13-14H,1-12H2,(H4,21,22,24,25,26)

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Potential Energy
Epot(MMFF94)=47.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -7.1572  SlogP: 3.82974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11015  Sterimol/B1: 3.16245  Sterimol/B2: 3.3752  Sterimol/B3: 4.06422
  Sterimol/B4: 11.0346  Sterimol/L: 14.4432 
 
 Surface and Volume Properties
  Accessible surface: 625.506  Positive charged surface: 489.958  Negative charged surface: 135.548  Volume: 360.125
  Hydrophobic surface: 421.921  Hydrophilic surface: 203.585
 
 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: no related molecules available.