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CHEMDIV-ZINC04921406

MMsINC code: MMs00967836

Type: Neutral
Formula: C20H28FN5O2
SMILES:   Fc1ccccc1-c1nc(on1)CCC(=O)NCCCN1CCN(CC1)CC
InChI:   InChI=1/C20H28FN5O2/c1-2-25-12-14-26(15-13-25)11-5-10-22-18(27)8-9-19-23-20(24-28-19)16-6-3-4-7-17(16)21/h3-4,6-7H,2,5,8-15H2,1H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -4.04183  SlogP: 1.95207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210299  Sterimol/B1: 2.05663  Sterimol/B2: 3.27213  Sterimol/B3: 3.61766
  Sterimol/B4: 7.42818  Sterimol/L: 23.0238 
 
 Surface and Volume Properties
  Accessible surface: 724.498  Positive charged surface: 524.297  Negative charged surface: 200.201  Volume: 377.5
  Hydrophobic surface: 599.546  Hydrophilic surface: 124.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00967837
CHEMDIV-ZINC04921406