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AURORAFEINCHEMIE-ZINC02126210

 MMsINC code: MMs00451020
Type: Neutral
Formula: C20H19N3O5
SMILES:   O1CCOc2c1cc(NC(=O)NC(Cc1c3c([nH]c1)cccc3)C(O)=O)cc2
InChI:   InChI=1/C20H19N3O5/c24-19(25)16(9-12-11-21-15-4-2-1-3-14(12)15)23-20(26)22-13-5-6-17-18(10-13)28-8-7-27-17/h1-6,10-11,16,21H,7-9H2,(H,24,25)(H2,22,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.7929  SlogP: 2.75647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858784  Sterimol/B1: 2.4536  Sterimol/B2: 3.49423  Sterimol/B3: 5.74488
  Sterimol/B4: 9.34439  Sterimol/L: 15.5698 
 
 Surface and Volume Properties
  Accessible surface: 629.115  Positive charged surface: 404.283  Negative charged surface: 222.036  Volume: 342.375
  Hydrophobic surface: 440.615  Hydrophilic surface: 188.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00451021
AURORAFEINCHEMIE-ZINC02126210