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ENAMINE-ZINC05071086

 MMsINC code: MMs01582618
Type: Neutral
Formula: C25H20N3O3+
SMILES:   O(Cc1ccc(cc1)C(OC)=O)c1ccccc1\C=C(/C#N)\c1[nH+]c2c([nH]1)ccc
c2
InChI:   InChI=1/C25H19N3O3/c1-30-25(29)18-12-10-17(11-13-18)16-31-23-9-5-2-6-19(23)14-20(15-26)24-27-21-7-3-4-8-22(21)28-24/h2-14H,16H2,1H3,(H,27,28)/p+1/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.453 g/mol  logS: -6.44626  SlogP: 4.67818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439155  Sterimol/B1: 3.66239  Sterimol/B2: 3.69543  Sterimol/B3: 3.77339
  Sterimol/B4: 11.9551  Sterimol/L: 15.9497 
 
 Surface and Volume Properties
  Accessible surface: 728.783  Positive charged surface: 446.535  Negative charged surface: 282.248  Volume: 399.25
  Hydrophobic surface: 566.257  Hydrophilic surface: 162.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01582619
ENAMINE-ZINC05071086