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AURORAFEINCHEMIE-ZINC04073197

 MMsINC code: MMs00466261
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CC(O)c1ccccc1
InChI:   InChI=1/C23H23N3O3/c1-23-21-17(16-9-5-6-10-18(16)24-21)11-12-26(23)20(28)14-25(22(23)29)13-19(27)15-7-3-2-4-8-15/h2-10,19,24,27H,11-14H2,1H3/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.1597  SlogP: 2.75057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697935  Sterimol/B1: 1.969  Sterimol/B2: 4.6923  Sterimol/B3: 5.61979
  Sterimol/B4: 6.66748  Sterimol/L: 17.8859 
 
 Surface and Volume Properties
  Accessible surface: 624.693  Positive charged surface: 380.447  Negative charged surface: 239.374  Volume: 368.5
  Hydrophobic surface: 512.371  Hydrophilic surface: 112.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.