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BACHEM-ZINC02124468

 MMsINC code: MMs00482720
Type: Ionized
Formula: C12H26N5O3+
SMILES:   O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C([NH3+])CC(C)C
InChI:   InChI=1/C12H25N5O3/c1-7(2)6-8(13)10(18)17-9(11(19)20)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/p+1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-37.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.372 g/mol  logS: -1.94548  SlogP: -4.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657574  Sterimol/B1: 3.55401  Sterimol/B2: 3.75908  Sterimol/B3: 4.41201
  Sterimol/B4: 5.77912  Sterimol/L: 17.074 
 
 Surface and Volume Properties
  Accessible surface: 576.778  Positive charged surface: 433.173  Negative charged surface: 143.605  Volume: 288.625
  Hydrophobic surface: 227.812  Hydrophilic surface: 348.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  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:


MMs00482719
BACHEM-ZINC02124468