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CHEMBRIDGE-ZINC02861296

 MMsINC code: MMs00728429
Type: Neutral
Formula: C23H26N6S
SMILES:   S=C(\N=C(\Nc1nc(cc(n1)C)C)/NCc1ccccc1)Nc1cccc(C)c1C
InChI:   InChI=1/C23H26N6S/c1-15-9-8-12-20(18(15)4)27-23(30)29-21(24-14-19-10-6-5-7-11-19)28-22-25-16(2)13-17(3)26-22/h5-13H,14H2,1-4H3,(H3,24,25,26,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.569 g/mol  logS: -7.34398  SlogP: 4.93138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123655  Sterimol/B1: 2.57591  Sterimol/B2: 2.76282  Sterimol/B3: 5.88841
  Sterimol/B4: 10.3015  Sterimol/L: 17.3917 
 
 Surface and Volume Properties
  Accessible surface: 740.272  Positive charged surface: 453.107  Negative charged surface: 287.165  Volume: 415.25
  Hydrophobic surface: 638.659  Hydrophilic surface: 101.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.