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PUBCHEM-ZINC06419513

 MMsINC code: MMs03720806
Type: Neutral
Formula: C21H36N4O5
SMILES:   O(C(C)(C)C)CC(NC(=O)C)C(=O)N1CCC(CC1)c1nccn1COCCOC
InChI:   InChI=1/C21H36N4O5/c1-16(26)23-18(14-30-21(2,3)4)20(27)24-9-6-17(7-10-24)19-22-8-11-25(19)15-29-13-12-28-5/h8,11,17-18H,6-7,9-10,12-15H2,1-5H3,(H,23,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=104.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.542 g/mol  logS: -1.53846  SlogP: 1.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049857  Sterimol/B1: 2.44362  Sterimol/B2: 3.25747  Sterimol/B3: 4.90477
  Sterimol/B4: 8.84296  Sterimol/L: 20.5809 
 
 Surface and Volume Properties
  Accessible surface: 772.555  Positive charged surface: 614.619  Negative charged surface: 157.935  Volume: 425.125
  Hydrophobic surface: 615.64  Hydrophilic surface: 156.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.