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IBS-ZINC04674674

 MMsINC code: MMs01888338
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CC)c1ccc(cc1)/C(=N\NC(=O)CCn1c2c(c3c1cccc3)cccc2)/CC
InChI:   InChI=1/C26H27N3O2/c1-3-23(19-13-15-20(16-14-19)31-4-2)27-28-26(30)17-18-29-24-11-7-5-9-21(24)22-10-6-8-12-25(22)29/h5-16H,3-4,17-18H2,1-2H3,(H,28,30)/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.36262  SlogP: 5.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489069  Sterimol/B1: 2.53604  Sterimol/B2: 3.91502  Sterimol/B3: 6.46078
  Sterimol/B4: 7.8324  Sterimol/L: 22.4875 
 
 Surface and Volume Properties
  Accessible surface: 760.022  Positive charged surface: 448.059  Negative charged surface: 300.921  Volume: 419
  Hydrophobic surface: 653.445  Hydrophilic surface: 106.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.