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IBS-ZINC02094609

 MMsINC code: MMs01783206
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1C(N2C(CCC2=O)C(=O)NCCc2ccc(OC)cc2)c2c(cccc2)C1=O
InChI:   InChI=1/C22H22N2O5/c1-28-15-8-6-14(7-9-15)12-13-23-20(26)18-10-11-19(25)24(18)21-16-4-2-3-5-17(16)22(27)29-21/h2-9,18,21H,10-13H2,1H3,(H,23,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.12117  SlogP: 2.30957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389632  Sterimol/B1: 2.61944  Sterimol/B2: 3.61256  Sterimol/B3: 4.44624
  Sterimol/B4: 6.7629  Sterimol/L: 20.9437 
 
 Surface and Volume Properties
  Accessible surface: 676.35  Positive charged surface: 424.11  Negative charged surface: 252.24  Volume: 368
  Hydrophobic surface: 547.364  Hydrophilic surface: 128.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.