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CHEMDIV-ZINC02937689

 MMsINC code: MMs00894113
Type: Neutral
Formula: C23H30N4OS
SMILES:   s1c2nc(nc(N(C)c3ccc(cc3)C(C)C)c2c(C)c1C(=O)NCCCC)C
InChI:   InChI=1/C23H30N4OS/c1-7-8-13-24-22(28)20-15(4)19-21(25-16(5)26-23(19)29-20)27(6)18-11-9-17(10-12-18)14(2)3/h9-12,14H,7-8,13H2,1-6H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=96.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.586 g/mol  logS: -7.61557  SlogP: 5.72934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992284  Sterimol/B1: 3.4208  Sterimol/B2: 4.68271  Sterimol/B3: 5.64955
  Sterimol/B4: 8.91612  Sterimol/L: 19.8835 
 
 Surface and Volume Properties
  Accessible surface: 730.37  Positive charged surface: 495.002  Negative charged surface: 233.713  Volume: 413.625
  Hydrophobic surface: 594.791  Hydrophilic surface: 135.579
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.