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AURORAFEINCHEMIE-ZINC02109720

 MMsINC code: MMs00450330
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C(C)C
InChI:   InChI=1/C24H25N3O3/c1-14(2)26-13-21(28)27-19(24(26)29)12-17-15-8-4-6-10-18(15)25-22(17)23(27)16-9-5-7-11-20(16)30-3/h4-11,14,19,23,25H,12-13H2,1-3H3/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.73983  SlogP: 3.36527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133198  Sterimol/B1: 2.18407  Sterimol/B2: 3.65131  Sterimol/B3: 4.69105
  Sterimol/B4: 9.82938  Sterimol/L: 16.0371 
 
 Surface and Volume Properties
  Accessible surface: 651.425  Positive charged surface: 420.696  Negative charged surface: 226.331  Volume: 385
  Hydrophobic surface: 532.061  Hydrophilic surface: 119.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.