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AURORAFEINCHEMIE-ZINC02113568

 MMsINC code: MMs00450493
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCOC
InChI:   InChI=1/C24H25N3O4/c1-30-12-11-26-14-21(28)27-19(24(26)29)13-17-15-7-3-5-9-18(15)25-22(17)23(27)16-8-4-6-10-20(16)31-2/h3-10,19,23,25H,11-14H2,1-2H3/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.22805  SlogP: 2.60327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139927  Sterimol/B1: 2.58191  Sterimol/B2: 4.86506  Sterimol/B3: 5.91267
  Sterimol/B4: 8.25926  Sterimol/L: 16.607 
 
 Surface and Volume Properties
  Accessible surface: 671.851  Positive charged surface: 508.716  Negative charged surface: 158.997  Volume: 396
  Hydrophobic surface: 612.996  Hydrophilic surface: 58.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.