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AURORAFEINCHEMIE-ZINC02107193

 MMsINC code: MMs00450203
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCO
InChI:   InChI=1/C23H23N3O4/c1-30-15-6-4-5-14(11-15)22-21-17(16-7-2-3-8-18(16)24-21)12-19-23(29)25(9-10-27)13-20(28)26(19)22/h2-8,11,19,22,24,27H,9-10,12-13H2,1H3/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.237 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: 0.172612  Sterimol/B1: 2.122  Sterimol/B2: 2.14772  Sterimol/B3: 6.58
  Sterimol/B4: 9.86008  Sterimol/L: 15.9225 
 
 Surface and Volume Properties
  Accessible surface: 641.485  Positive charged surface: 433.854  Negative charged surface: 201.578  Volume: 376.625
  Hydrophobic surface: 516.451  Hydrophilic surface: 125.034
 
 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.