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PUBCHEM-ZINC05848862

 MMsINC code: MMs03415499
Type: Neutral
Formula: C12H32N4O3P2
SMILES:   P(OP(=O)(N(CC)CC)N(C)C)(=O)(N(CC)CC)N(C)C
InChI:   InChI=1/C12H32N4O3P2/c1-9-15(10-2)20(17,13(5)6)19-21(18,14(7)8)16(11-3)12-4/h9-12H2,1-8H3/t20-,21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-62.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.361 g/mol  logS: 0.61922  SlogP: 0.8856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316108  Sterimol/B1: 2.90981  Sterimol/B2: 4.49323  Sterimol/B3: 5.75046
  Sterimol/B4: 7.25555  Sterimol/L: 12.8324 
 
 Surface and Volume Properties
  Accessible surface: 553.293  Positive charged surface: 452.002  Negative charged surface: 101.291  Volume: 336.625
  Hydrophobic surface: 452.002  Hydrophilic surface: 101.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.