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CHEMBRIDGE-ZINC00752778

 MMsINC code: MMs00643132
Type: Neutral
Formula: C21H19FN4O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)N1CCCC1)-c1ccccc1
InChI:   InChI=1/C21H19FN4O2/c22-16-8-6-7-15(13-16)20(27)24-19-18(21(28)25-11-4-5-12-25)14-23-26(19)17-9-2-1-3-10-17/h1-3,6-10,13-14H,4-5,11-12H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=125.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.407 g/mol  logS: -4.70754  SlogP: 3.4997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791415  Sterimol/B1: 3.01989  Sterimol/B2: 3.19339  Sterimol/B3: 3.70281
  Sterimol/B4: 9.84022  Sterimol/L: 14.8282 
 
 Surface and Volume Properties
  Accessible surface: 620.721  Positive charged surface: 373.572  Negative charged surface: 247.149  Volume: 349.625
  Hydrophobic surface: 553.913  Hydrophilic surface: 66.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.