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PUBCHEM-ZINC05792745

 MMsINC code: MMs03388109
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.877 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: 0.0715478  Sterimol/B1: 3.23416  Sterimol/B2: 4.71195  Sterimol/B3: 5.56617
  Sterimol/B4: 5.97493  Sterimol/L: 16.4009 
 
 Surface and Volume Properties
  Accessible surface: 625.545  Positive charged surface: 380.517  Negative charged surface: 245.028  Volume: 345.375
  Hydrophobic surface: 412.188  Hydrophilic surface: 213.357
 
 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.