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PEAKDALE-ZINC01737587

 MMsINC code: MMs02614243
Type: Neutral
Formula: C25H24N4S
SMILES:   s1cccc1-c1cc(cnc1)-c1nc(nc(NC2CCCCC2)c1)-c1ccccc1
InChI:   InChI=1/C25H24N4S/c1-3-8-18(9-4-1)25-28-22(15-24(29-25)27-21-10-5-2-6-11-21)19-14-20(17-26-16-19)23-12-7-13-30-23/h1,3-4,7-9,12-17,21H,2,5-6,10-11H2,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.561 g/mol  logS: -7.73823  SlogP: 6.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027445  Sterimol/B1: 2.43696  Sterimol/B2: 3.44143  Sterimol/B3: 3.54193
  Sterimol/B4: 12.0543  Sterimol/L: 18.1474 
 
 Surface and Volume Properties
  Accessible surface: 698.59  Positive charged surface: 413.732  Negative charged surface: 273.787  Volume: 408.625
  Hydrophobic surface: 632.429  Hydrophilic surface: 66.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.