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PUBCHEM-ZINC05996400

 MMsINC code: MMs03480405
Type: Ionized
Formula: C15H35N4O4+3
SMILES:   O1C(OC2C(O)C(NC)C(OC)CC2[NH3+])C([NH3+])CCC1C[NH2+]C
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/p+3/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)=96.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.469 g/mol  logS: 0.55693  SlogP: -4.3415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184689  Sterimol/B1: 2.15315  Sterimol/B2: 4.24113  Sterimol/B3: 4.70308
  Sterimol/B4: 9.8318  Sterimol/L: 14.287 
 
 Surface and Volume Properties
  Accessible surface: 608.962  Positive charged surface: 576.31  Negative charged surface: 32.6522  Volume: 339
  Hydrophobic surface: 428.795  Hydrophilic surface: 180.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03480404
PUBCHEM-ZINC05996400