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ASINEX-ZINC00708213

 MMsINC code: MMs00150623
Type: Tautomer
Formula: C26H27N3O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(=NC(=C)C(C#N)C2c2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C26H27N3O2/c1-16-22(15-27)25(18-5-9-20(10-6-18)29(2)3)26-23(28-16)13-19(14-24(26)30)17-7-11-21(31-4)12-8-17/h5-12,19,22,25-26H,1,13-14H2,2-4H3/t19-,22+,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.24729  SlogP: 4.71578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110606  Sterimol/B1: 2.41481  Sterimol/B2: 4.80553  Sterimol/B3: 6.59823
  Sterimol/B4: 8.38234  Sterimol/L: 18.4611 
 
 Surface and Volume Properties
  Accessible surface: 688.943  Positive charged surface: 488.754  Negative charged surface: 200.189  Volume: 413.75
  Hydrophobic surface: 557.525  Hydrophilic surface: 131.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00150620
ASINEX-ZINC00708213