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AURORAFEINCHEMIE-ZINC04047110

 MMsINC code: MMs00464732
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccc(cc2)C(C)C)c2c(cccc2)C1=O
InChI:   InChI=1/C22H22N2O4/c1-13(2)14-7-9-15(10-8-14)23-20(26)18-11-12-19(25)24(18)21-16-5-3-4-6-17(16)22(27)28-21/h3-10,13,18,21H,11-12H2,1-2H3,(H,23,26)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.56964  SlogP: 3.7042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873434  Sterimol/B1: 2.43152  Sterimol/B2: 4.51912  Sterimol/B3: 4.78833
  Sterimol/B4: 7.62097  Sterimol/L: 17.8787 
 
 Surface and Volume Properties
  Accessible surface: 640.41  Positive charged surface: 381.167  Negative charged surface: 259.243  Volume: 362.25
  Hydrophobic surface: 484.442  Hydrophilic surface: 155.968
 
 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.