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NCID-ZINC01754387

 MMsINC code: MMs02363838
Type: Neutral
Formula: C23H30N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\NC(=O)Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H30N2O2/c1-22(2,3)18-12-17(13-19(21(18)27)23(4,5)6)15-24-25-20(26)14-16-10-8-7-9-11-16/h7-13,15,27H,14H2,1-6H3,(H,25,26)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -6.64993  SlogP: 4.67997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523223  Sterimol/B1: 2.02114  Sterimol/B2: 3.64017  Sterimol/B3: 3.65303
  Sterimol/B4: 8.9283  Sterimol/L: 18.6058 
 
 Surface and Volume Properties
  Accessible surface: 688.788  Positive charged surface: 452.085  Negative charged surface: 236.702  Volume: 385.375
  Hydrophobic surface: 500.656  Hydrophilic surface: 188.132
 
 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


MMs02363839
NCID-ZINC01754387