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ANALYTICONDISCOVERY-ZINC04260134

 MMsINC code: MMs00034264
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2ccccc2)C1=O
InChI:   InChI=1/C21H20FN3O3/c22-16-8-6-14(7-9-16)12-17-21(28)25-11-10-24(13-18(25)19(26)23-17)20(27)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.0862  SlogP: 1.21977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689114  Sterimol/B1: 2.52593  Sterimol/B2: 3.19521  Sterimol/B3: 3.63347
  Sterimol/B4: 8.56876  Sterimol/L: 16.0208 
 
 Surface and Volume Properties
  Accessible surface: 595.634  Positive charged surface: 344.023  Negative charged surface: 251.611  Volume: 345.5
  Hydrophobic surface: 481.004  Hydrophilic surface: 114.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.