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AURORAFEINCHEMIE-ZINC02123219

 MMsINC code: MMs00450878
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCO
InChI:   InChI=1/C23H23N3O4/c1-30-19-9-5-3-7-15(19)22-21-16(14-6-2-4-8-17(14)24-21)12-18-23(29)25(10-11-27)13-20(28)26(18)22/h2-9,18,22,24,27H,10-13H2,1H3/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -3.88287  SlogP: 1.94917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137935  Sterimol/B1: 2.32254  Sterimol/B2: 2.43091  Sterimol/B3: 6.34029
  Sterimol/B4: 9.88604  Sterimol/L: 15.9939 
 
 Surface and Volume Properties
  Accessible surface: 643.738  Positive charged surface: 460.884  Negative charged surface: 177.187  Volume: 375.125
  Hydrophobic surface: 539.971  Hydrophilic surface: 103.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.