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PUBCHEM-ZINC00700164

 MMsINC code: MMs02730681
Type: Neutral
Formula: C21H24FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)CCN(C(=O)c1nccnc1)C1CC1
InChI:   InChI=1/C21H24FN5O2/c22-17-3-1-2-4-19(17)25-11-13-26(14-12-25)20(28)7-10-27(16-5-6-16)21(29)18-15-23-8-9-24-18/h1-4,8-9,15-16H,5-7,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.454 g/mol  logS: -1.72811  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088766  Sterimol/B1: 3.32386  Sterimol/B2: 4.50827  Sterimol/B3: 4.84122
  Sterimol/B4: 5.93028  Sterimol/L: 17.8658 
 
 Surface and Volume Properties
  Accessible surface: 644.459  Positive charged surface: 458.908  Negative charged surface: 185.551  Volume: 375.875
  Hydrophobic surface: 528.696  Hydrophilic surface: 115.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.