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IBS-ZINC04812775

 MMsINC code: MMs01896318
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(OC)cc3)C2=O)cc1
InChI:   InChI=1/C21H20FN3O3/c1-28-16-9-3-13(4-10-16)18-17-19(24-12-2-11-23(18)24)21(27)25(20(17)26)15-7-5-14(22)6-8-15/h3-10,17-19H,2,11-12H2,1H3/t17-,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=116.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -3.82014  SlogP: 2.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185391  Sterimol/B1: 2.4045  Sterimol/B2: 3.4197  Sterimol/B3: 4.49415
  Sterimol/B4: 10.0935  Sterimol/L: 14.1549 
 
 Surface and Volume Properties
  Accessible surface: 593.985  Positive charged surface: 392.668  Negative charged surface: 201.317  Volume: 345.625
  Hydrophobic surface: 523.553  Hydrophilic surface: 70.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.