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COMGENEX-ZINC04239825

 MMsINC code: MMs01130969
Type: Ionized
Formula: C16H31N4O+
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)C(C)(C)C)C[NH2+]CCC
InChI:   InChI=1/C16H30N4O/c1-8-9-17-11-14(21)18-13-10-12(15(2,3)4)19-20(13)16(5,6)7/h10,17H,8-9,11H2,1-7H3,(H,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.451 g/mol  logS: -2.40014  SlogP: 2.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555913  Sterimol/B1: 3.64494  Sterimol/B2: 3.68116  Sterimol/B3: 4.54132
  Sterimol/B4: 6.3171  Sterimol/L: 17.5059 
 
 Surface and Volume Properties
  Accessible surface: 614.498  Positive charged surface: 465.036  Negative charged surface: 149.462  Volume: 326.375
  Hydrophobic surface: 439.173  Hydrophilic surface: 175.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01130968
COMGENEX-ZINC04239825