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ASINEX-ZINC04240429

 MMsINC code: MMs00321183
Type: Neutral
Formula: C23H28N6O2
SMILES:   O=C(NC(CC)(C)C)C(N(C(=O)Cn1nnc2c1cccc2)C1CC1)c1cccnc1
InChI:   InChI=1/C23H28N6O2/c1-4-23(2,3)25-22(31)21(16-8-7-13-24-14-16)29(17-11-12-17)20(30)15-28-19-10-6-5-9-18(19)26-27-28/h5-10,13-14,17,21H,4,11-12,15H2,1-3H3,(H,25,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -3.53536  SlogP: 3.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161509  Sterimol/B1: 2.37425  Sterimol/B2: 4.16185  Sterimol/B3: 5.78892
  Sterimol/B4: 9.59112  Sterimol/L: 17.0538 
 
 Surface and Volume Properties
  Accessible surface: 696.965  Positive charged surface: 431.419  Negative charged surface: 265.546  Volume: 411.875
  Hydrophobic surface: 512.369  Hydrophilic surface: 184.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.