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ASINEX-ZINC02294103

 MMsINC code: MMs00267954
Type: Neutral
Formula: C21H28N4OS
SMILES:   s1c2c(nc(nc2N(CCC)CCC)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C21H28N4OS/c1-6-8-25(9-7-2)19-18-17(22-13(3)23-19)15-10-14-12-26-21(4,5)11-16(14)24-20(15)27-18/h10H,6-9,11-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -5.50634  SlogP: 5.29199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123473  Sterimol/B1: 2.3625  Sterimol/B2: 2.38915  Sterimol/B3: 7.94139
  Sterimol/B4: 8.41696  Sterimol/L: 17.9801 
 
 Surface and Volume Properties
  Accessible surface: 680.815  Positive charged surface: 475.22  Negative charged surface: 199.574  Volume: 382.375
  Hydrophobic surface: 528.388  Hydrophilic surface: 152.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.