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PUBCHEM-ZINC03742582

 MMsINC code: MMs03067480
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)CC)c(ccc2)C(C)C
InChI:   InChI=1/C21H23NO2/c1-4-14-8-10-15(11-9-14)20-18(12-19(23)24)17-7-5-6-16(13(2)3)21(17)22-20/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -6.28088  SlogP: 5.14774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066391  Sterimol/B1: 2.93786  Sterimol/B2: 3.09042  Sterimol/B3: 4.08623
  Sterimol/B4: 8.34593  Sterimol/L: 15.6185 
 
 Surface and Volume Properties
  Accessible surface: 597.692  Positive charged surface: 370.244  Negative charged surface: 224.123  Volume: 331.625
  Hydrophobic surface: 437.926  Hydrophilic surface: 159.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067481
PUBCHEM-ZINC03742582