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ASINEX-ZINC04882294

 MMsINC code: MMs00393054
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1ccccc1NC(=O)NC1CC2N(C(C1)CCC2)Cc1ccccc1
InChI:   InChI=1/C22H26FN3O/c23-20-11-4-5-12-21(20)25-22(27)24-17-13-18-9-6-10-19(14-17)26(18)15-16-7-2-1-3-8-16/h1-5,7-8,11-12,17-19H,6,9-10,13-15H2,(H2,24,25,27)/t17-,18+,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.69549  SlogP: 4.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858831  Sterimol/B1: 2.61376  Sterimol/B2: 2.8599  Sterimol/B3: 4.78546
  Sterimol/B4: 9.08835  Sterimol/L: 17.0959 
 
 Surface and Volume Properties
  Accessible surface: 636.29  Positive charged surface: 402.47  Negative charged surface: 233.82  Volume: 359.5
  Hydrophobic surface: 575.427  Hydrophilic surface: 60.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00393055
ASINEX-ZINC04882294