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PUBCHEM-ZINC02685557

 MMsINC code: MMs02909917
Type: Ionized
Formula: C22H21N2O4-
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CCC)C(=O)[O-]
InChI:   InChI=1/C22H22N2O4/c1-3-6-19(22(26)27)24-21(25)17-13-20(14-9-11-15(28-2)12-10-14)23-18-8-5-4-7-16(17)18/h4-5,7-13,19H,3,6H2,1-2H3,(H,24,25)(H,26,27)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.42 g/mol  logS: -5.8656  SlogP: 2.5588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107022  Sterimol/B1: 2.10297  Sterimol/B2: 2.56404  Sterimol/B3: 7.08956
  Sterimol/B4: 11.7263  Sterimol/L: 15.7994 
 
 Surface and Volume Properties
  Accessible surface: 664.781  Positive charged surface: 395.001  Negative charged surface: 260.212  Volume: 368
  Hydrophobic surface: 508.595  Hydrophilic surface: 156.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02909916
PUBCHEM-ZINC02685557