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ENAMINE-ZINC03442952

 MMsINC code: MMs01445356
Type: Neutral
Formula: C18H17FN4O
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)c2n[nH]c3c2cccc3)cc1
InChI:   InChI=1/C18H17FN4O/c19-13-5-7-14(8-6-13)22-9-11-23(12-10-22)18(24)17-15-3-1-2-4-16(15)20-21-17/h1-8H,9-12H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.359 g/mol  logS: -4.02623  SlogP: 2.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551346  Sterimol/B1: 2.585  Sterimol/B2: 3.41349  Sterimol/B3: 4.66621
  Sterimol/B4: 5.17423  Sterimol/L: 17.679 
 
 Surface and Volume Properties
  Accessible surface: 547.894  Positive charged surface: 330.982  Negative charged surface: 211.069  Volume: 298.375
  Hydrophobic surface: 460.723  Hydrophilic surface: 87.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.