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BACHEM-ZINC02560762

 MMsINC code: MMs00483879
Type: Ionized
Formula: C16H33N5O3+2
SMILES:   O=C(NC(C(C)C)C(=O)N)C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C16H31N5O3/c1-10(2)13(14(19)22)20-15(23)12-7-5-9-21(12)16(24)11(18)6-3-4-8-17/h10-13H,3-9,17-18H2,1-2H3,(H2,19,22)(H,20,23)/p+2/t11-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.472 g/mol  logS: -1.33063  SlogP: -2.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182494  Sterimol/B1: 2.26122  Sterimol/B2: 4.09937  Sterimol/B3: 4.78747
  Sterimol/B4: 8.56181  Sterimol/L: 16.2368 
 
 Surface and Volume Properties
  Accessible surface: 636.402  Positive charged surface: 519.937  Negative charged surface: 116.465  Volume: 353
  Hydrophobic surface: 331.984  Hydrophilic surface: 304.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs00483878
BACHEM-ZINC02560762