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CHEMDIV-ZINC06802853

 MMsINC code: MMs01029954
Type: Neutral
Formula: C23H20N4OS
SMILES:   s1c2c(nc1N1CCCc3c1cccc3)c(ccc2)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H20N4OS/c28-22(25-15-16-6-4-12-24-14-16)18-9-3-11-20-21(18)26-23(29-20)27-13-5-8-17-7-1-2-10-19(17)27/h1-4,6-7,9-12,14H,5,8,13,15H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.506 g/mol  logS: -5.46453  SlogP: 4.97197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100094  Sterimol/B1: 2.097  Sterimol/B2: 2.76895  Sterimol/B3: 6.79609
  Sterimol/B4: 8.18425  Sterimol/L: 19.0822 
 
 Surface and Volume Properties
  Accessible surface: 676.592  Positive charged surface: 430.12  Negative charged surface: 246.472  Volume: 377.125
  Hydrophobic surface: 600.843  Hydrophilic surface: 75.749
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.