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AURORAFEINCHEMIE-ZINC02090984

 MMsINC code: MMs00449426
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C)c1cc(OC)ccc1NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H23N3O5/c1-27-14-8-9-17(19(11-14)28-2)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)=93.1563 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: 0.10593  Sterimol/B1: 3.15424  Sterimol/B2: 4.82242  Sterimol/B3: 5.93666
  Sterimol/B4: 8.30593  Sterimol/L: 15.5783 
 
 Surface and Volume Properties
  Accessible surface: 676.65  Positive charged surface: 496.853  Negative charged surface: 177.118  Volume: 371.25
  Hydrophobic surface: 552.945  Hydrophilic surface: 123.705
 
 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.