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PUBCHEM-ZINC05996400

 MMsINC code: MMs03480404
Type: Neutral
Formula: C15H32N4O4
SMILES:   O1C(OC2C(O)C(NC)C(OC)CC2N)C(N)CCC1CNC
InChI:   InChI=1/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10+,11-,12-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.445 g/mol  logS: 0.48376  SlogP: -1.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143067  Sterimol/B1: 2.15409  Sterimol/B2: 3.14518  Sterimol/B3: 4.89734
  Sterimol/B4: 9.37836  Sterimol/L: 14.3075 
 
 Surface and Volume Properties
  Accessible surface: 607.305  Positive charged surface: 557.588  Negative charged surface: 49.717  Volume: 332
  Hydrophobic surface: 458.104  Hydrophilic surface: 149.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03480405
PUBCHEM-ZINC05996400