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CHEMBRIDGE-ZINC04808295

 MMsINC code: MMs00787840
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C22H22N2O5/c1-13(2)9-10-24-20(26)17-8-7-16(11-18(17)21(24)27)19(25)23-12-14-3-5-15(6-4-14)22(28)29/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,25)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.37758  SlogP: 3.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338473  Sterimol/B1: 2.94759  Sterimol/B2: 2.95676  Sterimol/B3: 4.37447
  Sterimol/B4: 6.01022  Sterimol/L: 22.0092 
 
 Surface and Volume Properties
  Accessible surface: 689.911  Positive charged surface: 408.437  Negative charged surface: 281.475  Volume: 369.75
  Hydrophobic surface: 427.396  Hydrophilic surface: 262.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00787841
CHEMBRIDGE-ZINC04808295