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PUBCHEM-ZINC06486953

 MMsINC code: MMs03761781
Type: Neutral
Formula: C20H28N4O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(=O)CNC(=O)C1N(CCC1)C)C)C(O)=O
InChI:   InChI=1/C20H28N4O6/c1-12(22-17(26)11-21-19(28)16-4-3-9-24(16)2)18(27)23-15(20(29)30)10-13-5-7-14(25)8-6-13/h5-8,12,15-16,25H,3-4,9-11H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)/t12-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.466 g/mol  logS: -2.34899  SlogP: -0.78083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054518  Sterimol/B1: 2.19185  Sterimol/B2: 2.97887  Sterimol/B3: 5.39392
  Sterimol/B4: 9.12801  Sterimol/L: 19.0119 
 
 Surface and Volume Properties
  Accessible surface: 736.623  Positive charged surface: 506.438  Negative charged surface: 230.185  Volume: 393.5
  Hydrophobic surface: 469.91  Hydrophilic surface: 266.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.