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ASINEX-ZINC00662427

 MMsINC code: MMs00146640
Type: Neutral
Formula: C26H22N2O3
SMILES:   Oc1ccc(cc1)C1Nc2c(NC3=C1C(=O)CCC3)cc(cc2)C(=O)c1ccccc1
InChI:   InChI=1/C26H22N2O3/c29-19-12-9-16(10-13-19)25-24-21(7-4-8-23(24)30)27-22-15-18(11-14-20(22)28-25)26(31)17-5-2-1-3-6-17/h1-3,5-6,9-15,25,27-29H,4,7-8H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -5.63216  SlogP: 5.3045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193692  Sterimol/B1: 3.82574  Sterimol/B2: 4.65417  Sterimol/B3: 5.86299
  Sterimol/B4: 6.71852  Sterimol/L: 15.4789 
 
 Surface and Volume Properties
  Accessible surface: 635.218  Positive charged surface: 395.622  Negative charged surface: 239.596  Volume: 387.5
  Hydrophobic surface: 483.351  Hydrophilic surface: 151.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.