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CHEMDIV-ZINC06782716

 MMsINC code: MMs01022598
Type: Neutral
Formula: C20H21FN2O
SMILES:   Fc1cc(ccc1)CNC(=O)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H21FN2O/c1-23-14-16(18-9-2-3-10-19(18)23)7-5-11-20(24)22-13-15-6-4-8-17(21)12-15/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.399 g/mol  logS: -3.92296  SlogP: 4.58207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304664  Sterimol/B1: 2.39482  Sterimol/B2: 2.88367  Sterimol/B3: 3.92121
  Sterimol/B4: 7.62355  Sterimol/L: 19.0177 
 
 Surface and Volume Properties
  Accessible surface: 622.854  Positive charged surface: 394.798  Negative charged surface: 223.306  Volume: 325
  Hydrophobic surface: 556.783  Hydrophilic surface: 66.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.