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CHEMDIV-ZINC04104506

MMsINC code: MMs00926815

Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(cc3)C)C2=O)cc1
InChI:   InChI=1/C21H20FN3O2/c1-13-3-5-14(6-4-13)18-17-19(24-12-2-11-23(18)24)21(27)25(20(17)26)16-9-7-15(22)8-10-16/h3-10,17-19H,2,11-12H2,1H3/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -4.24368  SlogP: 2.76522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181878  Sterimol/B1: 2.05045  Sterimol/B2: 3.72964  Sterimol/B3: 4.20473
  Sterimol/B4: 10.478  Sterimol/L: 14.4793 
 
 Surface and Volume Properties
  Accessible surface: 582.269  Positive charged surface: 361.216  Negative charged surface: 221.053  Volume: 336.875
  Hydrophobic surface: 521.679  Hydrophilic surface: 60.59
 
 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.