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COMGENEX-ZINC05097219

 MMsINC code: MMs01174996
Type: Neutral
Formula: C21H30N4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCCCCCC)Cc1ccccc1
InChI:   InChI=1/C21H30N4OS/c1-2-3-4-8-13-22-20(26)18-12-9-14-25(16-18)21-23-19(24-27-21)15-17-10-6-5-7-11-17/h5-7,10-11,18H,2-4,8-9,12-16H2,1H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -5.44132  SlogP: 4.04177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327963  Sterimol/B1: 2.64238  Sterimol/B2: 3.75767  Sterimol/B3: 3.97294
  Sterimol/B4: 8.43639  Sterimol/L: 21.952 
 
 Surface and Volume Properties
  Accessible surface: 724.34  Positive charged surface: 541.844  Negative charged surface: 182.496  Volume: 391.125
  Hydrophobic surface: 617.622  Hydrophilic surface: 106.718
 
 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.