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ENAMINE-ZINC03213789

 MMsINC code: MMs01308562
Type: Ionized
Formula: C16H23N6O+
SMILES:   O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)C[NH+]1CCCC1
InChI:   InChI=1/C16H22N6O/c1-11-8-12(2)18-16(17-11)22-14(9-13(3)20-22)19-15(23)10-21-6-4-5-7-21/h8-9H,4-7,10H2,1-3H3,(H,19,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.401 g/mol  logS: -2.92279  SlogP: 0.20476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471164  Sterimol/B1: 2.11955  Sterimol/B2: 3.02876  Sterimol/B3: 3.99882
  Sterimol/B4: 10.4881  Sterimol/L: 16.075 
 
 Surface and Volume Properties
  Accessible surface: 603.139  Positive charged surface: 431.284  Negative charged surface: 171.855  Volume: 315.625
  Hydrophobic surface: 510.852  Hydrophilic surface: 92.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01308561
ENAMINE-ZINC03213789