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IBS-ZINC04897735

 MMsINC code: MMs01905644
Type: Neutral
Formula: C21H19ClFN3O2
SMILES:   Clc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(cc3)C)C2=O)cc1F
InChI:   InChI=1/C21H19ClFN3O2/c1-12-3-5-13(6-4-12)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)14-7-8-15(22)16(23)11-14/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.853 g/mol  logS: -4.97797  SlogP: 3.41862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105632  Sterimol/B1: 2.45436  Sterimol/B2: 2.53518  Sterimol/B3: 5.35817
  Sterimol/B4: 9.37473  Sterimol/L: 16.3902 
 
 Surface and Volume Properties
  Accessible surface: 600.836  Positive charged surface: 323.557  Negative charged surface: 277.278  Volume: 349.375
  Hydrophobic surface: 532.968  Hydrophilic surface: 67.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.