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AURORAFEINCHEMIE-ZINC05243787

 MMsINC code: MMs00473056
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1cc(ccc1)CNC(=O)C1N(Cc2c(C1)cccc2)C(OC(C)(C)C)=O
InChI:   InChI=1/C23H28N2O4/c1-23(2,3)29-22(27)25-15-18-10-6-5-9-17(18)13-20(25)21(26)24-14-16-8-7-11-19(12-16)28-4/h5-12,20H,13-15H2,1-4H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.65819  SlogP: 4.20617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102755  Sterimol/B1: 2.27124  Sterimol/B2: 3.5482  Sterimol/B3: 5.64426
  Sterimol/B4: 9.38813  Sterimol/L: 17.7325 
 
 Surface and Volume Properties
  Accessible surface: 703.056  Positive charged surface: 478.62  Negative charged surface: 224.436  Volume: 391.625
  Hydrophobic surface: 592.158  Hydrophilic surface: 110.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.