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ASINEX-ZINC04488278

 MMsINC code: MMs00341936
Type: Neutral
Formula: C24H21N5O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2nc(c3c(n2)cccc3)C)C1
InChI:   InChI=1/C24H21N5O2/c1-14-18-5-3-4-6-20(18)27-24(26-14)29-23-25-13-19-21(28-23)11-16(12-22(19)30)15-7-9-17(31-2)10-8-15/h3-10,13,16H,11-12H2,1-2H3,(H,25,26,27,28,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -6.4524  SlogP: 4.39309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024534  Sterimol/B1: 2.397  Sterimol/B2: 3.32136  Sterimol/B3: 3.98259
  Sterimol/B4: 8.24704  Sterimol/L: 22.1001 
 
 Surface and Volume Properties
  Accessible surface: 686.113  Positive charged surface: 460.295  Negative charged surface: 220.507  Volume: 386.875
  Hydrophobic surface: 550.964  Hydrophilic surface: 135.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.