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IFLAB-ZINC02722322

 MMsINC code: MMs02002072
Type: Neutral
Formula: C26H28N4S
SMILES:   S=C(Nc1cccc(C)c1C)N(Cc1cccnc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H28N4S/c1-18-8-6-12-24(19(18)2)29-26(31)30(17-21-9-7-14-27-16-21)15-13-22-20(3)28-25-11-5-4-10-23(22)25/h4-12,14,16,28H,13,15,17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.604 g/mol  logS: -6.35259  SlogP: 6.19623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100909  Sterimol/B1: 3.03727  Sterimol/B2: 4.08247  Sterimol/B3: 5.7236
  Sterimol/B4: 9.09303  Sterimol/L: 18.6806 
 
 Surface and Volume Properties
  Accessible surface: 709.185  Positive charged surface: 432.67  Negative charged surface: 272.052  Volume: 433.375
  Hydrophobic surface: 625.612  Hydrophilic surface: 83.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.