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PUBCHEM-ZINC03757238

 MMsINC code: MMs03071786
Type: Neutral
Formula: C18H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)C)C1CCCC1
InChI:   InChI=1/C18H21NO2/c1-11(2)13-7-8-16-14(9-13)15(18(20)21)10-17(19-16)12-5-3-4-6-12/h7-12H,3-6H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -5.09251  SlogP: 4.714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593947  Sterimol/B1: 2.3945  Sterimol/B2: 3.99735  Sterimol/B3: 4.91456
  Sterimol/B4: 6.39575  Sterimol/L: 15.5409 
 
 Surface and Volume Properties
  Accessible surface: 537.565  Positive charged surface: 367.859  Negative charged surface: 163.897  Volume: 287
  Hydrophobic surface: 392.392  Hydrophilic surface: 145.173
 
 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


MMs03071787
PUBCHEM-ZINC03757238