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IBS-ZINC02371391

 MMsINC code: MMs01845935
Type: Neutral
Formula: C20H29N2O3P
SMILES:   P(OC(C)C)(=O)(C(O)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H29N2O3P/c1-15(2)25-26(24,19-13-11-18(12-14-19)22(5)6)20(23)16-7-9-17(10-8-16)21(3)4/h7-15,20,23H,1-6H3/t20-,26-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -3.13601  SlogP: 2.8634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633518  Sterimol/B1: 2.13555  Sterimol/B2: 2.60888  Sterimol/B3: 5.25393
  Sterimol/B4: 7.50097  Sterimol/L: 18.8876 
 
 Surface and Volume Properties
  Accessible surface: 665.257  Positive charged surface: 500.387  Negative charged surface: 164.87  Volume: 379
  Hydrophobic surface: 576.168  Hydrophilic surface: 89.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.