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PUBCHEM-ZINC04986403

 MMsINC code: MMs03187912
Type: Neutral
Formula: C20H19FN4O3
SMILES:   Fc1ccc(OCCn2nnc(c2)C(=O)NCC2Oc3c(C2)cccc3)cc1
InChI:   InChI=1/C20H19FN4O3/c21-15-5-7-16(8-6-15)27-10-9-25-13-18(23-24-25)20(26)22-12-17-11-14-3-1-2-4-19(14)28-17/h1-8,13,17H,9-12H2,(H,22,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.395 g/mol  logS: -3.70253  SlogP: 2.49607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112345  Sterimol/B1: 3.0006  Sterimol/B2: 3.40449  Sterimol/B3: 3.50367
  Sterimol/B4: 6.32316  Sterimol/L: 22.5373 
 
 Surface and Volume Properties
  Accessible surface: 681.491  Positive charged surface: 391.291  Negative charged surface: 290.2  Volume: 350.75
  Hydrophobic surface: 556.763  Hydrophilic surface: 124.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.