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CHEMDIV-ZINC00205228

 MMsINC code: MMs00839473
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1c2c(nc(-c3ccc(cc3)C(CC)C)c1C)cccc2
InChI:   InChI=1/C21H21NO2/c1-4-13(2)15-9-11-16(12-10-15)20-14(3)19(21(23)24)17-7-5-6-8-18(17)22-20/h5-13H,4H2,1-3H3,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.51805  SlogP: 5.42192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393101  Sterimol/B1: 2.34092  Sterimol/B2: 4.24781  Sterimol/B3: 4.77805
  Sterimol/B4: 5.43419  Sterimol/L: 17.2159 
 
 Surface and Volume Properties
  Accessible surface: 573.57  Positive charged surface: 333.468  Negative charged surface: 232.507  Volume: 322.375
  Hydrophobic surface: 431.64  Hydrophilic surface: 141.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00839474
CHEMDIV-ZINC00205228