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ASINEX-ZINC00708213

 MMsINC code: MMs00150621
Type: Tautomer
Formula: C26H27N3O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(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/h5-12,19,22,25H,13-14H2,1-4H3/t19-,22+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.51735  SlogP: 4.85988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103804  Sterimol/B1: 2.33856  Sterimol/B2: 3.69117  Sterimol/B3: 7.1459
  Sterimol/B4: 8.58034  Sterimol/L: 19.484 
 
 Surface and Volume Properties
  Accessible surface: 711.696  Positive charged surface: 493.403  Negative charged surface: 218.294  Volume: 413.5
  Hydrophobic surface: 596.532  Hydrophilic surface: 115.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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