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IFLAB-ZINC02722543

 MMsINC code: MMs02002169
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(Nc1ccccc1C)N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C26H28N4OS/c1-18-7-4-5-9-24(18)29-26(32)30(17-20-8-6-13-27-16-20)14-12-22-19(2)28-25-11-10-21(31-3)15-23(22)25/h4-11,13,15-16,28H,12,14,17H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.603 g/mol  logS: -5.92905  SlogP: 5.89641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942575  Sterimol/B1: 2.20328  Sterimol/B2: 5.86078  Sterimol/B3: 6.61795
  Sterimol/B4: 7.20118  Sterimol/L: 18.6368 
 
 Surface and Volume Properties
  Accessible surface: 730.652  Positive charged surface: 473.022  Negative charged surface: 253.33  Volume: 442.125
  Hydrophobic surface: 638.637  Hydrophilic surface: 92.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.