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IBS-ZINC02380047

 MMsINC code: MMs01847856
Type: Neutral
Formula: C20H27N2O3P
SMILES:   P(OC1CCCCC1)(=O)(C(O)c1cccnc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H27N2O3P/c1-22(2)17-10-12-19(13-11-17)26(24,25-18-8-4-3-5-9-18)20(23)16-7-6-14-21-15-16/h6-7,10-15,18,20,23H,3-5,8-9H2,1-2H3/t20-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -2.76718  SlogP: 3.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893562  Sterimol/B1: 2.72332  Sterimol/B2: 4.04284  Sterimol/B3: 4.44716
  Sterimol/B4: 8.26482  Sterimol/L: 16.5688 
 
 Surface and Volume Properties
  Accessible surface: 634.054  Positive charged surface: 479.596  Negative charged surface: 154.458  Volume: 365.5
  Hydrophobic surface: 572.5  Hydrophilic surface: 61.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.