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IBS-ZINC04785305

 MMsINC code: MMs01892942
Type: Neutral
Formula: C26H24N2O
SMILES:   Oc1ccc(cc1)CC\N=C/1\CCCc2c\1[nH]c1c2cc(cc1)-c1ccccc1
InChI:   InChI=1/C26H24N2O/c29-21-12-9-18(10-13-21)15-16-27-25-8-4-7-22-23-17-20(19-5-2-1-3-6-19)11-14-24(23)28-26(22)25/h1-3,5-6,9-14,17,28-29H,4,7-8,15-16H2/b27-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.491 g/mol  logS: -6.38874  SlogP: 5.90854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108275  Sterimol/B1: 2.66991  Sterimol/B2: 3.59687  Sterimol/B3: 3.89462
  Sterimol/B4: 5.79395  Sterimol/L: 22.878 
 
 Surface and Volume Properties
  Accessible surface: 683.109  Positive charged surface: 404.648  Negative charged surface: 262.05  Volume: 386.25
  Hydrophobic surface: 590.652  Hydrophilic surface: 92.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01892943
IBS-ZINC04785305