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BACHEM-ZINC04899781

 MMsINC code: MMs00485320
Type: Ionized
Formula: C17H35N5O3+2
SMILES:   O=C(NC(C(CC)C)C(=O)N)C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C17H33N5O3/c1-3-11(2)14(15(20)23)21-16(24)13-8-6-10-22(13)17(25)12(19)7-4-5-9-18/h11-14H,3-10,18-19H2,1-2H3,(H2,20,23)(H,21,24)/p+2/t11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.499 g/mol  logS: -1.84585  SlogP: -1.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196296  Sterimol/B1: 2.37825  Sterimol/B2: 3.20983  Sterimol/B3: 6.56454
  Sterimol/B4: 8.63907  Sterimol/L: 16.1423 
 
 Surface and Volume Properties
  Accessible surface: 656.633  Positive charged surface: 539.995  Negative charged surface: 116.638  Volume: 370.5
  Hydrophobic surface: 355.571  Hydrophilic surface: 301.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs00485319
BACHEM-ZINC04899781