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CHEMDIV-ZINC04766935

 MMsINC code: MMs00952137
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)cc1
InChI:   InChI=1/C22H23N3O4/c1-29-16-8-6-15(7-9-16)24-10-12-25(13-11-24)20(26)14-18-17-4-2-3-5-19(17)23-21(18)22(27)28/h2-9,23H,10-14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -3.81968  SlogP: 2.76597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524979  Sterimol/B1: 3.42992  Sterimol/B2: 4.15046  Sterimol/B3: 4.94591
  Sterimol/B4: 5.62321  Sterimol/L: 20.7428 
 
 Surface and Volume Properties
  Accessible surface: 652.115  Positive charged surface: 446.076  Negative charged surface: 203.487  Volume: 371
  Hydrophobic surface: 501.131  Hydrophilic surface: 150.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00952138
CHEMDIV-ZINC04766935