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CHEMDIV-ZINC02970066

 MMsINC code: MMs00899732
Type: Neutral
Formula: C21H21FN4O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)N(CC)CC)-c1ccccc1
InChI:   InChI=1/C21H21FN4O2/c1-3-25(4-2)21(28)18-14-23-26(17-11-6-5-7-12-17)19(18)24-20(27)15-9-8-10-16(22)13-15/h5-14H,3-4H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.423 g/mol  logS: -4.80958  SlogP: 3.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11177  Sterimol/B1: 2.43198  Sterimol/B2: 5.23662  Sterimol/B3: 5.85336
  Sterimol/B4: 7.98225  Sterimol/L: 15.3946 
 
 Surface and Volume Properties
  Accessible surface: 624.81  Positive charged surface: 358.027  Negative charged surface: 266.783  Volume: 360.25
  Hydrophobic surface: 535.134  Hydrophilic surface: 89.676
 
 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.