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PUBCHEM-ZINC00538030

 MMsINC code: MMs02700668
Type: Neutral
Formula: C19H31N7O4
SMILES:   OCCN(CCO)c1nc(N2CCCCC2)c2nc(ncc2n1)N(CCO)CCO
InChI:   InChI=1/C19H31N7O4/c27-10-6-25(7-11-28)18-20-14-15-16(22-18)17(24-4-2-1-3-5-24)23-19(21-15)26(8-12-29)9-13-30/h14,27-30H,1-13H2

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Potential Energy
Epot(MMFF94)=104.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.502 g/mol  logS: -2.24704  SlogP: -1.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119698  Sterimol/B1: 2.76338  Sterimol/B2: 4.11991  Sterimol/B3: 4.67375
  Sterimol/B4: 10.035  Sterimol/L: 14.9806 
 
 Surface and Volume Properties
  Accessible surface: 691.182  Positive charged surface: 619.893  Negative charged surface: 71.2889  Volume: 403.125
  Hydrophobic surface: 446.129  Hydrophilic surface: 245.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.