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CHEMDIV-ZINC06870126

 MMsINC code: MMs01049863
Type: Neutral
Formula: C19H18FN3O3
SMILES:   Fc1cc(ccc1)C(=O)NC=1NC(=O)CC(N=1)c1ccc(OCC)cc1
InChI:   InChI=1/C19H18FN3O3/c1-2-26-15-8-6-12(7-9-15)16-11-17(24)22-19(21-16)23-18(25)13-4-3-5-14(20)10-13/h3-10,16H,2,11H2,1H3,(H2,21,22,23,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -4.71285  SlogP: 2.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415188  Sterimol/B1: 2.58787  Sterimol/B2: 3.00512  Sterimol/B3: 3.88737
  Sterimol/B4: 9.63573  Sterimol/L: 17.6049 
 
 Surface and Volume Properties
  Accessible surface: 617.745  Positive charged surface: 363.925  Negative charged surface: 253.82  Volume: 323.5
  Hydrophobic surface: 463.213  Hydrophilic surface: 154.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.