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CHEMDIV-ZINC00753864

 MMsINC code: MMs00858507
Type: Neutral
Formula: C23H22N4S
SMILES:   s1c2CCCCc2c2c1nc(nc2NCc1ncccc1)Cc1ccccc1
InChI:   InChI=1/C23H22N4S/c1-2-8-16(9-3-1)14-20-26-22(25-15-17-10-6-7-13-24-17)21-18-11-4-5-12-19(18)28-23(21)27-20/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.523 g/mol  logS: -6.04663  SlogP: 5.43431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105116  Sterimol/B1: 2.35255  Sterimol/B2: 5.54198  Sterimol/B3: 5.73964
  Sterimol/B4: 7.47377  Sterimol/L: 14.8105 
 
 Surface and Volume Properties
  Accessible surface: 675.8  Positive charged surface: 438.39  Negative charged surface: 231.445  Volume: 377.25
  Hydrophobic surface: 625.408  Hydrophilic surface: 50.392
 
 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.