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COMGENEX-ZINC04919406

 MMsINC code: MMs01168752
Type: Neutral
Formula: C20H29FN4OS
SMILES:   s1nc(nc1N(C(CC)C)CCC(=O)NC(CC)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H29FN4OS/c1-5-14(3)22-19(26)11-12-25(15(4)6-2)20-23-18(24-27-20)13-16-7-9-17(21)10-8-16/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,26)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -4.9471  SlogP: 4.17767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133383  Sterimol/B1: 2.1282  Sterimol/B2: 2.84978  Sterimol/B3: 5.17722
  Sterimol/B4: 9.97507  Sterimol/L: 16.8937 
 
 Surface and Volume Properties
  Accessible surface: 699.176  Positive charged surface: 469.599  Negative charged surface: 229.577  Volume: 387.625
  Hydrophobic surface: 552.285  Hydrophilic surface: 146.891
 
 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.