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COMGENEX-ZINC06713770

 MMsINC code: MMs01192519
Type: Neutral
Formula: C21H21FN2O
SMILES:   Fc1cc(ccc1)C(CC(=O)NC1CC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C21H21FN2O/c1-24-13-19(17-7-2-3-8-20(17)24)18(12-21(25)23-16-9-10-16)14-5-4-6-15(22)11-14/h2-8,11,13,16,18H,9-10,12H2,1H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.41 g/mol  logS: -4.14813  SlogP: 4.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200027  Sterimol/B1: 2.23447  Sterimol/B2: 5.06019  Sterimol/B3: 6.31753
  Sterimol/B4: 7.08753  Sterimol/L: 15.7257 
 
 Surface and Volume Properties
  Accessible surface: 616.932  Positive charged surface: 381.717  Negative charged surface: 230.44  Volume: 336
  Hydrophobic surface: 529.701  Hydrophilic surface: 87.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.