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PUBCHEM-ZINC06616838

 MMsINC code: MMs03822133
Type: Ionized
Formula: C12H28N4O2+2
SMILES:   O=C(NCCNC(=O)C([NH3+])C(C)C)C([NH3+])C(C)C
InChI:   InChI=1/C12H26N4O2/c1-7(2)9(13)11(17)15-5-6-16-12(18)10(14)8(3)4/h7-10H,5-6,13-14H2,1-4H3,(H,15,17)(H,16,18)/p+2/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.382 g/mol  logS: -0.73112  SlogP: -2.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559188  Sterimol/B1: 3.2388  Sterimol/B2: 3.28796  Sterimol/B3: 4.36489
  Sterimol/B4: 4.55601  Sterimol/L: 17.0799 
 
 Surface and Volume Properties
  Accessible surface: 555.827  Positive charged surface: 432.967  Negative charged surface: 122.86  Volume: 280.375
  Hydrophobic surface: 294.709  Hydrophilic surface: 261.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03822132
PUBCHEM-ZINC06616838