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IBS-ZINC06672911

 MMsINC code: MMs01966090
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2oc(nn2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H21FN4O/c1-15-2-4-16(5-3-15)20-23-22-19(26-20)14-24-10-12-25(13-11-24)18-8-6-17(21)7-9-18/h2-9H,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -5.69467  SlogP: 3.77272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442301  Sterimol/B1: 3.23024  Sterimol/B2: 3.45229  Sterimol/B3: 3.72774
  Sterimol/B4: 7.22931  Sterimol/L: 19.0133 
 
 Surface and Volume Properties
  Accessible surface: 623.479  Positive charged surface: 381.592  Negative charged surface: 241.887  Volume: 336.75
  Hydrophobic surface: 542.386  Hydrophilic surface: 81.093
 
 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


MMs01966091
IBS-ZINC06672911