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NANOSIN-ZINC04507650

 MMsINC code: MMs02207624
Type: Neutral
Formula: C21H21NO2
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C(C)(C)C)\C1=O)c1ccccc1C
InChI:   InChI=1/C21H21NO2/c1-14-7-5-6-8-17(14)19-22-18(20(23)24-19)13-15-9-11-16(12-10-15)21(2,3)4/h5-13H,1-4H3/b18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -7.55051  SlogP: 4.63702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348896  Sterimol/B1: 3.1882  Sterimol/B2: 3.49462  Sterimol/B3: 3.99312
  Sterimol/B4: 7.65607  Sterimol/L: 16.1624 
 
 Surface and Volume Properties
  Accessible surface: 569.242  Positive charged surface: 331.595  Negative charged surface: 237.647  Volume: 326
  Hydrophobic surface: 440.434  Hydrophilic surface: 128.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.