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IBS-ZINC02274058

MMsINC code: MMs01821179

Type: Neutral
Formula: C24H18N2O
SMILES:   O(CC#C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H18N2O/c1-2-17-27-21-15-13-20(14-16-21)24-25-22(18-9-5-3-6-10-18)23(26-24)19-11-7-4-8-12-19/h1,3-16H,17H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.421 g/mol  logS: -8.43415  SlogP: 5.42271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243521  Sterimol/B1: 3.1161  Sterimol/B2: 3.25749  Sterimol/B3: 5.923
  Sterimol/B4: 6.00239  Sterimol/L: 19.4785 
 
 Surface and Volume Properties
  Accessible surface: 647  Positive charged surface: 343.718  Negative charged surface: 303.282  Volume: 356.5
  Hydrophobic surface: 593.453  Hydrophilic surface: 53.547
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.