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AURORAFEINCHEMIE-ZINC05323935

 MMsINC code: MMs00473802
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCC(O)c1ccccc1)cccc2
InChI:   InChI=1/C23H28N2O4/c1-23(2,3)29-22(28)25-15-18-12-8-7-11-17(18)13-19(25)21(27)24-14-20(26)16-9-5-4-6-10-16/h4-12,19-20,26H,13-15H2,1-3H3,(H,24,27)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.40527  SlogP: 3.56007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660413  Sterimol/B1: 2.09846  Sterimol/B2: 3.69031  Sterimol/B3: 5.36658
  Sterimol/B4: 8.98003  Sterimol/L: 18.6572 
 
 Surface and Volume Properties
  Accessible surface: 703.588  Positive charged surface: 443.545  Negative charged surface: 260.043  Volume: 392.125
  Hydrophobic surface: 570.586  Hydrophilic surface: 133.002
 
 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.