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ASINEX-ZINC01358995

 MMsINC code: MMs00245361
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(C(=O)C1CCC1)CCc1ccccc1
InChI:   InChI=1/C22H25N3O2S/c1-14-15(2)28-21-19(14)20(26)23-18(24-21)13-25(22(27)17-9-6-10-17)12-11-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.35035  SlogP: 4.00971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146767  Sterimol/B1: 3.39331  Sterimol/B2: 3.81173  Sterimol/B3: 5.43526
  Sterimol/B4: 8.96131  Sterimol/L: 16.284 
 
 Surface and Volume Properties
  Accessible surface: 662.972  Positive charged surface: 300.78  Negative charged surface: 230.182  Volume: 383.5
  Hydrophobic surface: 575.413  Hydrophilic surface: 87.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.