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PUBCHEM-ZINC06080066

 MMsINC code: MMs03532697
Type: Neutral
Formula: C24H20N2O4
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCc2ccccc2)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C24H20N2O4/c27-19-8-4-7-18(15-19)21-20(22(28)17-9-12-25-13-10-17)23(29)24(30)26(21)14-11-16-5-2-1-3-6-16/h1-10,12-13,15,21,27,29H,11,14H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.07188  SlogP: 3.70367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158157  Sterimol/B1: 3.68382  Sterimol/B2: 5.22559  Sterimol/B3: 6.12384
  Sterimol/B4: 6.17188  Sterimol/L: 17.5635 
 
 Surface and Volume Properties
  Accessible surface: 643.696  Positive charged surface: 395.301  Negative charged surface: 248.396  Volume: 378.75
  Hydrophobic surface: 472.57  Hydrophilic surface: 171.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03532699
PUBCHEM-ZINC06080066


MMs03532700
PUBCHEM-ZINC06080066


MMs03532698
PUBCHEM-ZINC06080066