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CHEMDIV-ZINC01824583

 MMsINC code: MMs00868841
Type: Neutral
Formula: C21H28N4OS
SMILES:   s1c2c(nc(nc2NCCCCCC)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C21H28N4OS/c1-5-6-7-8-9-22-19-18-17(23-13(2)24-19)15-10-14-12-26-21(3,4)11-16(14)25-20(15)27-18/h10H,5-9,11-12H2,1-4H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=58.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -6.39207  SlogP: 5.65779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161645  Sterimol/B1: 2.49677  Sterimol/B2: 3.05456  Sterimol/B3: 3.39841
  Sterimol/B4: 8.38946  Sterimol/L: 22.7798 
 
 Surface and Volume Properties
  Accessible surface: 705.623  Positive charged surface: 504.113  Negative charged surface: 195.822  Volume: 381.375
  Hydrophobic surface: 548.968  Hydrophilic surface: 156.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.