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ASINEX-ZINC04910300

 MMsINC code: MMs00403444
Type: Neutral
Formula: C21H30FN7O
SMILES:   Fc1ccc(cc1)Cn1nnnc1CN1CCC(NC(=O)NC2CCCCC2)CC1
InChI:   InChI=1/C21H30FN7O/c22-17-8-6-16(7-9-17)14-29-20(25-26-27-29)15-28-12-10-19(11-13-28)24-21(30)23-18-4-2-1-3-5-18/h6-9,18-19H,1-5,10-15H2,(H2,23,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -3.03293  SlogP: 2.9896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621108  Sterimol/B1: 2.44493  Sterimol/B2: 4.72487  Sterimol/B3: 4.94075
  Sterimol/B4: 7.44472  Sterimol/L: 20.1325 
 
 Surface and Volume Properties
  Accessible surface: 699.317  Positive charged surface: 455.727  Negative charged surface: 208.75  Volume: 396.625
  Hydrophobic surface: 587.517  Hydrophilic surface: 111.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00403445
ASINEX-ZINC04910300