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PUBCHEM-ZINC05831044

 MMsINC code: MMs03405627
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)NN=C(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H25N3O2/c1-14(2)23-24-20(26)16-8-12-18(13-9-16)22-19(25)15-6-10-17(11-7-15)21(3,4)5/h6-13H,1-5H3,(H,22,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -6.07334  SlogP: 4.362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166982  Sterimol/B1: 2.25286  Sterimol/B2: 3.13055  Sterimol/B3: 3.73844
  Sterimol/B4: 6.08502  Sterimol/L: 21.9493 
 
 Surface and Volume Properties
  Accessible surface: 657.874  Positive charged surface: 391.888  Negative charged surface: 265.986  Volume: 360.875
  Hydrophobic surface: 507.444  Hydrophilic surface: 150.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.