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CHEMDIV-ZINC03007900

 MMsINC code: MMs00901283
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S1c2c(NC(=O)C1N1CCCC1)cc(cc2)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H26N4O2S/c28-21-23(27-10-4-5-11-27)30-20-9-8-17(16-19(20)24-21)22(29)26-14-12-25(13-15-26)18-6-2-1-3-7-18/h1-3,6-9,16,23H,4-5,10-15H2,(H,24,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -4.99894  SlogP: 3.1151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840436  Sterimol/B1: 2.52914  Sterimol/B2: 3.8156  Sterimol/B3: 5.01518
  Sterimol/B4: 8.8354  Sterimol/L: 17.0196 
 
 Surface and Volume Properties
  Accessible surface: 680.612  Positive charged surface: 450.743  Negative charged surface: 229.868  Volume: 398.625
  Hydrophobic surface: 547.271  Hydrophilic surface: 133.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.