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IBS-ZINC02417462

 MMsINC code: MMs01857280
Type: Neutral
Formula: C23H24N4S
SMILES:   s1c2c(ncnc2NCCc2ccccc2)c2c3c(CCC3)c(nc12)CCC
InChI:   InChI=1/C23H24N4S/c1-2-7-18-16-10-6-11-17(16)19-20-21(28-23(19)27-18)22(26-14-25-20)24-13-12-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=67.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.539 g/mol  logS: -7.12505  SlogP: 5.33518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268779  Sterimol/B1: 2.30678  Sterimol/B2: 3.33563  Sterimol/B3: 4.03985
  Sterimol/B4: 7.99964  Sterimol/L: 21.2756 
 
 Surface and Volume Properties
  Accessible surface: 686.556  Positive charged surface: 464.479  Negative charged surface: 216.624  Volume: 383.75
  Hydrophobic surface: 566.881  Hydrophilic surface: 119.675
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.