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ENAMINE-ZINC03201210

 MMsINC code: MMs01304403
Type: Neutral
Formula: C13H28N4PS+
SMILES:   S=P(N(CC)CC)(N(CC)CC)c1[n+](ccn1C)C
InChI:   InChI=1/C13H28N4PS/c1-7-16(8-2)18(19,17(9-3)10-4)13-14(5)11-12-15(13)6/h11-12H,7-10H2,1-6H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.435 g/mol  logS: -2.00357  SlogP: 2.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362789  Sterimol/B1: 2.46947  Sterimol/B2: 4.29757  Sterimol/B3: 6.62274
  Sterimol/B4: 6.63153  Sterimol/L: 10.9275 
 
 Surface and Volume Properties
  Accessible surface: 492.962  Positive charged surface: 396.289  Negative charged surface: 96.673  Volume: 304.375
  Hydrophobic surface: 329.256  Hydrophilic surface: 163.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.