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PUBCHEM-ZINC02488830

 MMsINC code: MMs02889292
Type: Neutral
Formula: C17H24BrN5OS
SMILES:   Brc1ccc(OCCSc2nc(nc(n2)NC(C)C)NC(C)C)cc1
InChI:   InChI=1/C17H24BrN5OS/c1-11(2)19-15-21-16(20-12(3)4)23-17(22-15)25-10-9-24-14-7-5-13(18)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H2,19,20,21,22,23)

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Potential Energy
Epot(MMFF94)=-29.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.383 g/mol  logS: -7.11369  SlogP: 4.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334079  Sterimol/B1: 2.13521  Sterimol/B2: 2.61414  Sterimol/B3: 4.11611
  Sterimol/B4: 10.1332  Sterimol/L: 20.3135 
 
 Surface and Volume Properties
  Accessible surface: 712.313  Positive charged surface: 416.169  Negative charged surface: 296.144  Volume: 370.375
  Hydrophobic surface: 502.033  Hydrophilic surface: 210.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.