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AURORAFEINCHEMIE-ZINC06772608

 MMsINC code: MMs00481088
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.697 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: 0.1754  Sterimol/B1: 2.52023  Sterimol/B2: 2.82791  Sterimol/B3: 6.39826
  Sterimol/B4: 8.3762  Sterimol/L: 17.2717 
 
 Surface and Volume Properties
  Accessible surface: 637.657  Positive charged surface: 403.657  Negative charged surface: 234.001  Volume: 368.625
  Hydrophobic surface: 512.684  Hydrophilic surface: 124.973
 
 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.