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PUBCHEM-ZINC01895592

 MMsINC code: MMs02828869
Type: Neutral
Formula: C17H21FN4
SMILES:   Fc1ccc(cc1)C=1CCN(CC=1)CCCCn1ncnc1
InChI:   InChI=1/C17H21FN4/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22/h3-7,13-14H,1-2,8-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.381 g/mol  logS: -2.78787  SlogP: 3.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455023  Sterimol/B1: 2.44688  Sterimol/B2: 3.2689  Sterimol/B3: 4.84401
  Sterimol/B4: 4.9129  Sterimol/L: 19.8856 
 
 Surface and Volume Properties
  Accessible surface: 578.574  Positive charged surface: 421.685  Negative charged surface: 156.889  Volume: 301.375
  Hydrophobic surface: 487.895  Hydrophilic surface: 90.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02828870
PUBCHEM-ZINC01895592