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PUBCHEM-ZINC05792747

 MMsINC code: MMs03388110
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1c2c(ccc(NC(=O)C3N(C(=O)C4NC(=O)CC4)C(=O)CC3)c2)C(=CC1=O)C
InChI:   InChI=1/C20H19N3O6/c1-10-8-18(26)29-15-9-11(2-3-12(10)15)21-19(27)14-5-7-17(25)23(14)20(28)13-4-6-16(24)22-13/h2-3,8-9,13-14H,4-7H2,1H3,(H,21,27)(H,22,24)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -4.39501  SlogP: 0.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792857  Sterimol/B1: 2.76639  Sterimol/B2: 5.63648  Sterimol/B3: 5.76767
  Sterimol/B4: 5.91366  Sterimol/L: 16.8426 
 
 Surface and Volume Properties
  Accessible surface: 628.101  Positive charged surface: 380.443  Negative charged surface: 247.658  Volume: 345.75
  Hydrophobic surface: 416.261  Hydrophilic surface: 211.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.