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AURORAFEINCHEMIE-ZINC04000369

 MMsINC code: MMs00460605
Type: Neutral
Formula: C19H25N3O7
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C19H25N3O7/c1-9(17(23)21-10(2)19(25)26)20-18(24)12-7-11-8-13(27-4)15(28-5)16(29-6)14(11)22(12)3/h7-10H,1-6H3,(H,20,24)(H,21,23)(H,25,26)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.423 g/mol  logS: -2.84181  SlogP: 1.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504853  Sterimol/B1: 2.14493  Sterimol/B2: 3.63216  Sterimol/B3: 5.91633
  Sterimol/B4: 7.60224  Sterimol/L: 20.667 
 
 Surface and Volume Properties
  Accessible surface: 693.077  Positive charged surface: 515.57  Negative charged surface: 171.689  Volume: 377.25
  Hydrophobic surface: 479.246  Hydrophilic surface: 213.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00460606
AURORAFEINCHEMIE-ZINC04000369