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ASINEX-ZINC01266396

 MMsINC code: MMs00234182
Type: Neutral
Formula: C19H22FN5O3
SMILES:   Fc1ccccc1Cn1c2c(nc1N1CC(OC(C1)C)C)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H22FN5O3/c1-11-8-24(9-12(2)28-11)18-21-16-15(17(26)22-19(27)23(16)3)25(18)10-13-6-4-5-7-14(13)20/h4-7,11-12H,8-10H2,1-3H3,(H,22,26,27)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -4.33225  SlogP: 2.2501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2325  Sterimol/B1: 2.40039  Sterimol/B2: 5.01376  Sterimol/B3: 6.24651
  Sterimol/B4: 7.02201  Sterimol/L: 14.0738 
 
 Surface and Volume Properties
  Accessible surface: 590.519  Positive charged surface: 410.757  Negative charged surface: 179.762  Volume: 349
  Hydrophobic surface: 402.17  Hydrophilic surface: 188.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.