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CHEMBLOCK-ZINC04784461

 MMsINC code: MMs00579849
Type: Neutral
Formula: C22H23FN2O2
SMILES:   Fc1ccc(cc1)C1CCN(CC1)C1CC(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C22H23FN2O2/c23-19-8-6-17(7-9-19)18-10-12-24(13-11-18)20-14-21(26)25(22(20)27)15-16-4-2-1-3-5-16/h1-9,18,20H,10-15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.436 g/mol  logS: -4.29227  SlogP: 3.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12046  Sterimol/B1: 2.50101  Sterimol/B2: 3.32118  Sterimol/B3: 4.21006
  Sterimol/B4: 8.87901  Sterimol/L: 15.6052 
 
 Surface and Volume Properties
  Accessible surface: 596.515  Positive charged surface: 361.722  Negative charged surface: 234.793  Volume: 352.25
  Hydrophobic surface: 526.987  Hydrophilic surface: 69.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00579850
CHEMBLOCK-ZINC04784461