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COMGENEX-ZINC04875540

 MMsINC code: MMs01165166
Type: Neutral
Formula: C20H28N4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NC(C(C)C)C)Cc1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-14(2)15(3)21-19(25)17-10-7-11-24(13-17)20-22-18(23-26-20)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17H,7,10-13H2,1-3H3,(H,21,25)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -4.42464  SlogP: 3.50597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568953  Sterimol/B1: 2.36819  Sterimol/B2: 3.17023  Sterimol/B3: 4.65985
  Sterimol/B4: 7.86469  Sterimol/L: 18.9362 
 
 Surface and Volume Properties
  Accessible surface: 664.93  Positive charged surface: 470.207  Negative charged surface: 194.723  Volume: 371.875
  Hydrophobic surface: 533.824  Hydrophilic surface: 131.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.