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ASINEX-ZINC04132777

 MMsINC code: MMs00308699
Type: Neutral
Formula: C19H19FN2O
SMILES:   Fc1ccc(cc1)CNCC1=Cc2cc(C)c(cc2NC1=O)C
InChI:   InChI=1/C19H19FN2O/c1-12-7-15-9-16(19(23)22-18(15)8-13(12)2)11-21-10-14-3-5-17(20)6-4-14/h3-9,21H,10-11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.372 g/mol  logS: -5.00244  SlogP: 3.83424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795374  Sterimol/B1: 2.43149  Sterimol/B2: 3.89227  Sterimol/B3: 4.26459
  Sterimol/B4: 6.85792  Sterimol/L: 17.0314 
 
 Surface and Volume Properties
  Accessible surface: 576.712  Positive charged surface: 344.604  Negative charged surface: 232.108  Volume: 303
  Hydrophobic surface: 487.858  Hydrophilic surface: 88.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00308700
ASINEX-ZINC04132777