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IBS-ZINC06755399

 MMsINC code: MMs01967815
Type: Neutral
Formula: C23H18N2O4
SMILES:   O1c2c(OC1)cc1c(c2)/C(/NCC1)=C/C(=O)c1cccnc1Oc1ccccc1
InChI:   InChI=1/C23H18N2O4/c26-20(17-7-4-9-25-23(17)29-16-5-2-1-3-6-16)13-19-18-12-22-21(27-14-28-22)11-15(18)8-10-24-19/h1-7,9,11-13,24H,8,10,14H2/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.7708  SlogP: 3.97207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282279  Sterimol/B1: 3.44399  Sterimol/B2: 3.63802  Sterimol/B3: 4.44345
  Sterimol/B4: 7.02996  Sterimol/L: 19.2628 
 
 Surface and Volume Properties
  Accessible surface: 649.057  Positive charged surface: 436.425  Negative charged surface: 212.632  Volume: 358.75
  Hydrophobic surface: 536.962  Hydrophilic surface: 112.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01967816
IBS-ZINC06755399