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ASINEX-ZINC02064207

 MMsINC code: MMs00262326
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CCCC)c1ccc(NC(=O)c2cc(nc3c2cc(cc3)C)-c2ccccc2)cc1
InChI:   InChI=1/C27H26N2O2/c1-3-4-16-31-22-13-11-21(12-14-22)28-27(30)24-18-26(20-8-6-5-7-9-20)29-25-15-10-19(2)17-23(24)25/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.90709  SlogP: 6.64142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168566  Sterimol/B1: 2.71979  Sterimol/B2: 4.04873  Sterimol/B3: 6.49269
  Sterimol/B4: 7.77336  Sterimol/L: 21.9282 
 
 Surface and Volume Properties
  Accessible surface: 757.933  Positive charged surface: 454.617  Negative charged surface: 291.659  Volume: 415.75
  Hydrophobic surface: 679.557  Hydrophilic surface: 78.376
 
 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.