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ASINEX-ZINC03672267

 MMsINC code: MMs00289797
Type: Neutral
Formula: C21H19NO3
SMILES:   O=C1N(CCCO)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C21H19NO3/c23-11-5-10-22-20(24)18-16-12-6-1-2-7-13(12)17(19(18)21(22)25)15-9-4-3-8-14(15)16/h1-4,6-9,16-19,23H,5,10-11H2/t16-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -3.35812  SlogP: 2.261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157577  Sterimol/B1: 2.25285  Sterimol/B2: 3.27075  Sterimol/B3: 4.72642
  Sterimol/B4: 8.1623  Sterimol/L: 15.5206 
 
 Surface and Volume Properties
  Accessible surface: 566.973  Positive charged surface: 346.132  Negative charged surface: 220.841  Volume: 314.5
  Hydrophobic surface: 442.654  Hydrophilic surface: 124.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.