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CHEMDIV-ZINC06724982

 MMsINC code: MMs01002051
Type: Neutral
Formula: C18H24N4O5
SMILES:   o1c2ncnc(NC3CCN(CC3)C(OCC)=O)c2c(C(OCC)=O)c1C
InChI:   InChI=1/C18H24N4O5/c1-4-25-17(23)13-11(3)27-16-14(13)15(19-10-20-16)21-12-6-8-22(9-7-12)18(24)26-5-2/h10,12H,4-9H2,1-3H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=17.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.413 g/mol  logS: -4.65061  SlogP: 2.74072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919396  Sterimol/B1: 2.50264  Sterimol/B2: 3.5444  Sterimol/B3: 4.96774
  Sterimol/B4: 10.2969  Sterimol/L: 17.8715 
 
 Surface and Volume Properties
  Accessible surface: 663.479  Positive charged surface: 478.365  Negative charged surface: 179.14  Volume: 352.75
  Hydrophobic surface: 458.732  Hydrophilic surface: 204.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.