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AURORAFEINCHEMIE-ZINC02432714

 MMsINC code: MMs00453477
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C)c1ccc(OC)cc1NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H23N3O5/c1-27-14-8-9-19(28-2)17(11-14)23-21(26)24-18(20(25)29-3)10-13-12-22-16-7-5-4-6-15(13)16/h4-9,11-12,18,22H,10H2,1-3H3,(H2,23,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.05639  SlogP: 3.09087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112913  Sterimol/B1: 3.07816  Sterimol/B2: 4.86375  Sterimol/B3: 5.49101
  Sterimol/B4: 8.78565  Sterimol/L: 14.5359 
 
 Surface and Volume Properties
  Accessible surface: 679.052  Positive charged surface: 496.139  Negative charged surface: 180.024  Volume: 371.875
  Hydrophobic surface: 552.511  Hydrophilic surface: 126.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.