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AURORAFEINCHEMIE-ZINC03462554

 MMsINC code: MMs00456382
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H27N3O4/c1-5-29-19-9-7-6-8-18(19)21(27)25-20(14(2)3)22(28)24-17-12-10-16(11-13-17)23-15(4)26/h6-14,20H,5H2,1-4H3,(H,23,26)(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.84523  SlogP: 3.4368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513307  Sterimol/B1: 2.41264  Sterimol/B2: 3.20995  Sterimol/B3: 6.22087
  Sterimol/B4: 7.231  Sterimol/L: 21.4079 
 
 Surface and Volume Properties
  Accessible surface: 708.911  Positive charged surface: 450.898  Negative charged surface: 258.013  Volume: 389.125
  Hydrophobic surface: 548.556  Hydrophilic surface: 160.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.