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IFLAB-ZINC02722411

 MMsINC code: MMs02002117
Type: Neutral
Formula: C26H28N4S
SMILES:   S=C(N(Cc1ccncc1)CCc1c2cc(ccc2[nH]c1C)C)NCc1ccccc1
InChI:   InChI=1/C26H28N4S/c1-19-8-9-25-24(16-19)23(20(2)29-25)12-15-30(18-22-10-13-27-14-11-22)26(31)28-17-21-6-4-3-5-7-21/h3-11,13-14,16,29H,12,15,17-18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.604 g/mol  logS: -6.13616  SlogP: 5.83191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785329  Sterimol/B1: 2.74533  Sterimol/B2: 3.76022  Sterimol/B3: 5.65316
  Sterimol/B4: 8.51535  Sterimol/L: 19.1242 
 
 Surface and Volume Properties
  Accessible surface: 725.363  Positive charged surface: 455.714  Negative charged surface: 265.151  Volume: 437.875
  Hydrophobic surface: 627.573  Hydrophilic surface: 97.79
 
 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.