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BACHEM-ZINC02012357

 MMsINC code: MMs00482660
Type: Ionized
Formula: C16H31N4O4+
SMILES:   O=C(NC(C(C)C)C(=O)[O-])C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C16H30N4O4/c1-10(2)13(16(23)24)19-14(21)12-7-5-9-20(12)15(22)11(18)6-3-4-8-17/h10-13H,3-9,17-18H2,1-2H3,(H,19,21)(H,23,24)/p+1/t11-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.448 g/mol  logS: -1.30836  SlogP: -3.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18095  Sterimol/B1: 2.08231  Sterimol/B2: 4.537  Sterimol/B3: 4.73841
  Sterimol/B4: 9.24599  Sterimol/L: 15.5314 
 
 Surface and Volume Properties
  Accessible surface: 627.8  Positive charged surface: 485.853  Negative charged surface: 141.947  Volume: 343.625
  Hydrophobic surface: 343.034  Hydrophilic surface: 284.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00482659
BACHEM-ZINC02012357