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IBS-ZINC04785475

 MMsINC code: MMs01892989
Type: Neutral
Formula: C27H26N4O
SMILES:   O(C)c1ccc(cc1)/C(=N\Nc1nc(nc(c1)-c1ccccc1)C)/CCc1ccccc1
InChI:   InChI=1/C27H26N4O/c1-20-28-26(22-11-7-4-8-12-22)19-27(29-20)31-30-25(18-13-21-9-5-3-6-10-21)23-14-16-24(32-2)17-15-23/h3-12,14-17,19H,13,18H2,1-2H3,(H,28,29,31)/b30-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -6.66897  SlogP: 5.90959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261327  Sterimol/B1: 2.00713  Sterimol/B2: 3.19453  Sterimol/B3: 3.57441
  Sterimol/B4: 13.1392  Sterimol/L: 20.7601 
 
 Surface and Volume Properties
  Accessible surface: 772.933  Positive charged surface: 472.756  Negative charged surface: 295.046  Volume: 429.875
  Hydrophobic surface: 708.4  Hydrophilic surface: 64.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.