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CHEMBLOCK-ZINC02462997

 MMsINC code: MMs00531797
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O4/c1-23(2)17-11-9-15(10-12-17)19-18(20(26)16-7-4-3-5-8-16)21(27)22(28)24(19)13-6-14-25/h3-5,7-12,18-19,25H,6,13-14H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.68758  SlogP: 2.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157294  Sterimol/B1: 2.17917  Sterimol/B2: 2.28587  Sterimol/B3: 5.83
  Sterimol/B4: 11.6422  Sterimol/L: 15.225 
 
 Surface and Volume Properties
  Accessible surface: 664.824  Positive charged surface: 431.617  Negative charged surface: 233.207  Volume: 373
  Hydrophobic surface: 515.822  Hydrophilic surface: 149.002
 
 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


MMs00531798
CHEMBLOCK-ZINC02462997


MMs00531800
CHEMBLOCK-ZINC02462997


MMs00531799
CHEMBLOCK-ZINC02462997