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CHEMBLOCK-ZINC04710050

 MMsINC code: MMs00572120
Type: Ionized
Formula: C22H19N2O3-
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]
InChI:   InChI=1/C22H20N2O3/c25-22(26)20-15-17(23-21-4-2-1-3-19(20)21)8-5-16-6-9-18(10-7-16)24-11-13-27-14-12-24/h1-10,15H,11-14H2,(H,25,26)/p-1/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.405 g/mol  logS: -4.82236  SlogP: 2.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259487  Sterimol/B1: 3.05513  Sterimol/B2: 3.50495  Sterimol/B3: 3.82187
  Sterimol/B4: 7.01877  Sterimol/L: 19.6836 
 
 Surface and Volume Properties
  Accessible surface: 633.947  Positive charged surface: 377.346  Negative charged surface: 251.421  Volume: 349.75
  Hydrophobic surface: 507.209  Hydrophilic surface: 126.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00572119
CHEMBLOCK-ZINC04710050