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PUBCHEM-ZINC02722317

 MMsINC code: MMs02912154
Type: Neutral
Formula: C25H26N4S
SMILES:   S=C(N(Cc1cccnc1)CCc1c2c([nH]c1C)cccc2)NCc1ccccc1
InChI:   InChI=1/C25H26N4S/c1-19-22(23-11-5-6-12-24(23)28-19)13-15-29(18-21-10-7-14-26-16-21)25(30)27-17-20-8-3-2-4-9-20/h2-12,14,16,28H,13,15,17-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.577 g/mol  logS: -5.66224  SlogP: 5.52349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851897  Sterimol/B1: 2.54912  Sterimol/B2: 4.52878  Sterimol/B3: 5.74207
  Sterimol/B4: 7.50022  Sterimol/L: 18.6906 
 
 Surface and Volume Properties
  Accessible surface: 694.609  Positive charged surface: 420.438  Negative charged surface: 269.176  Volume: 420.25
  Hydrophobic surface: 596.051  Hydrophilic surface: 98.558
 
 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.