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IBS-ZINC02436657

 MMsINC code: MMs01863762
Type: Neutral
Formula: C24H26N4OS
SMILES:   s1c2c(ncnc2N(Cc2ccccc2)CCO)c2c3c(CCC3)c(nc12)CCC
InChI:   InChI=1/C24H26N4OS/c1-2-7-19-17-10-6-11-18(17)20-21-22(30-24(20)27-19)23(26-15-25-21)28(12-13-29)14-16-8-4-3-5-9-16/h3-5,8-9,15,29H,2,6-7,10-14H2,1H3

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Potential Energy
Epot(MMFF94)=134.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.99199  SlogP: 4.94591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101991  Sterimol/B1: 3.5048  Sterimol/B2: 4.15567  Sterimol/B3: 4.92228
  Sterimol/B4: 7.5271  Sterimol/L: 16.8838 
 
 Surface and Volume Properties
  Accessible surface: 684.278  Positive charged surface: 484.744  Negative charged surface: 194.433  Volume: 407.375
  Hydrophobic surface: 552.83  Hydrophilic surface: 131.448
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.