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ASINEX-ZINC04848563

 MMsINC code: MMs00378951
Type: Neutral
Formula: C20H21FN4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C20H21FN4OS/c1-12-24-18(17-15-4-2-3-5-16(15)27-20(17)25-12)22-10-11-23-19(26)13-6-8-14(21)9-7-13/h6-9H,2-5,10-11H2,1H3,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=68.1467 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: 0.0128329  Sterimol/B1: 2.09389  Sterimol/B2: 2.85523  Sterimol/B3: 3.03017
  Sterimol/B4: 10.2069  Sterimol/L: 19.0865 
 
 Surface and Volume Properties
  Accessible surface: 652.529  Positive charged surface: 401.725  Negative charged surface: 245.867  Volume: 354.625
  Hydrophobic surface: 561.991  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.