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AURORAFEINCHEMIE-ZINC06772609

 MMsINC code: MMs00481089
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(Cc2c1cccc2)C(C(=O)NC(C(C)C)C(OC)=O)c1ccccc1
InChI:   InChI=1/C22H24N2O4/c1-14(2)18(22(27)28-3)23-20(25)19(15-9-5-4-6-10-15)24-13-16-11-7-8-12-17(16)21(24)26/h4-12,14,18-19H,13H2,1-3H3,(H,23,25)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.62681  SlogP: 3.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113783  Sterimol/B1: 2.39447  Sterimol/B2: 3.60617  Sterimol/B3: 4.86159
  Sterimol/B4: 10.0353  Sterimol/L: 17.2233 
 
 Surface and Volume Properties
  Accessible surface: 644.332  Positive charged surface: 409.216  Negative charged surface: 235.116  Volume: 369.75
  Hydrophobic surface: 528.22  Hydrophilic surface: 116.112
 
 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.