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ASINEX-ZINC00850756

 MMsINC code: MMs00192410
Type: Neutral
Formula: C23H23N7S
SMILES:   S(c1nc(cc(n1)C)C)c1nc(nc(n1)NCC)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23N7S/c1-4-24-20-27-21(29-23(28-20)31-22-25-16(2)15-17(3)26-22)30(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15H,4H2,1-3H3,(H,24,27,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.552 g/mol  logS: -8.93086  SlogP: 5.33124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984113  Sterimol/B1: 2.06732  Sterimol/B2: 2.99765  Sterimol/B3: 5.22126
  Sterimol/B4: 11.4859  Sterimol/L: 16.572 
 
 Surface and Volume Properties
  Accessible surface: 739.237  Positive charged surface: 447.698  Negative charged surface: 291.538  Volume: 415.5
  Hydrophobic surface: 601.47  Hydrophilic surface: 137.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.