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NCID-ZINC05852169

 MMsINC code: MMs02508091
Type: Neutral
Formula: C21H33N5O6
SMILES:   O1C(COC(=O)CCCCCCCCCCN=[N+]=[N-])C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C21H33N5O6/c1-15-13-26(21(30)24-20(15)29)18-12-16(27)17(32-18)14-31-19(28)10-8-6-4-2-3-5-7-9-11-23-25-22/h13,16-18,27H,2-12,14H2,1H3,(H,24,29,30)/t16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.524 g/mol  logS: -4.13307  SlogP: 3.2823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152153  Sterimol/B1: 2.50501  Sterimol/B2: 2.55969  Sterimol/B3: 4.62782
  Sterimol/B4: 9.06944  Sterimol/L: 26.7397 
 
 Surface and Volume Properties
  Accessible surface: 810.77  Positive charged surface: 558.659  Negative charged surface: 252.111  Volume: 424.75
  Hydrophobic surface: 513.506  Hydrophilic surface: 297.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.