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NCID-ZINC05605993

 MMsINC code: MMs02479655
Type: Neutral
Formula: C22H36N8O4
SMILES:   OC(CNc1nc(nc2c1nc(nc2NCC(O)CO)N1CCCCC1)N1CCCCC1)CO
InChI:   InChI=1/C22H36N8O4/c31-13-15(33)11-23-19-18-17(25-21(27-19)29-7-3-1-4-8-29)20(24-12-16(34)14-32)28-22(26-18)30-9-5-2-6-10-30/h15-16,31-34H,1-14H2,(H,23,25,27)(H,24,26,28)/t15-,16+

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Potential Energy
Epot(MMFF94)=138.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.582 g/mol  logS: -2.97796  SlogP: -0.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405768  Sterimol/B1: 2.96089  Sterimol/B2: 3.0722  Sterimol/B3: 3.68209
  Sterimol/B4: 11.4874  Sterimol/L: 15.9546 
 
 Surface and Volume Properties
  Accessible surface: 810.843  Positive charged surface: 667.221  Negative charged surface: 143.621  Volume: 453.5
  Hydrophobic surface: 515.814  Hydrophilic surface: 295.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.