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IBS-ZINC05423565

 MMsINC code: MMs01946017
Type: Neutral
Formula: C22H20N2O3
SMILES:   O1c2c(OC1)cc1c(c2)/C(/NCC1)=C/C(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C22H20N2O3/c1-12-13(2)24-18-4-3-15(7-16(12)18)20(25)10-19-17-9-22-21(26-11-27-22)8-14(17)5-6-23-19/h3-4,7-10,23-24H,5-6,11H2,1-2H3/b19-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.69873  SlogP: 3.88291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00960544  Sterimol/B1: 2.52463  Sterimol/B2: 3.12415  Sterimol/B3: 3.8275
  Sterimol/B4: 7.09793  Sterimol/L: 18.3091 
 
 Surface and Volume Properties
  Accessible surface: 625.094  Positive charged surface: 407.399  Negative charged surface: 211.889  Volume: 344.5
  Hydrophobic surface: 487.216  Hydrophilic surface: 137.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01946018
IBS-ZINC05423565