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ASINEX-ZINC04848567

 MMsINC code: MMs00378955
Type: Neutral
Formula: C20H21FN4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C20H21FN4OS/c1-12-24-18(17-15-7-2-3-8-16(15)27-20(17)25-12)22-9-10-23-19(26)13-5-4-6-14(21)11-13/h4-6,11H,2-3,7-10H2,1H3,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=65.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.97694  SlogP: 3.85946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128808  Sterimol/B1: 2.09539  Sterimol/B2: 2.85252  Sterimol/B3: 3.03286
  Sterimol/B4: 10.204  Sterimol/L: 18.8197 
 
 Surface and Volume Properties
  Accessible surface: 652.743  Positive charged surface: 402.858  Negative charged surface: 244.947  Volume: 354.625
  Hydrophobic surface: 562.205  Hydrophilic surface: 90.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.