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ENAMINE-ZINC00628293

 MMsINC code: MMs01234212
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1c2ncnc(N3CCN(CC3)c3ccccc3OC)c2cc1-c1ccccc1
InChI:   InChI=1/C23H22N4OS/c1-28-20-10-6-5-9-19(20)26-11-13-27(14-12-26)22-18-15-21(17-7-3-2-4-8-17)29-23(18)25-16-24-22/h2-10,15-16H,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -7.10749  SlogP: 4.6935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773102  Sterimol/B1: 2.33506  Sterimol/B2: 5.5515  Sterimol/B3: 6.63547
  Sterimol/B4: 7.18606  Sterimol/L: 17.6741 
 
 Surface and Volume Properties
  Accessible surface: 668.571  Positive charged surface: 437.487  Negative charged surface: 227.083  Volume: 382.875
  Hydrophobic surface: 572.772  Hydrophilic surface: 95.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.