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PUBCHEM-ZINC03742181

 MMsINC code: MMs03067169
Type: Ionized
Formula: C21H22NO2-
SMILES:   O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)c(C)c(cc2)C
InChI:   InChI=1/C21H23NO2/c1-12(2)15-6-8-16(9-7-15)21-18(11-19(23)24)17-10-5-13(3)14(4)20(17)22-21/h5-10,12,22H,11H2,1-4H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.412 g/mol  logS: -6.50003  SlogP: 3.86751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500257  Sterimol/B1: 3.31603  Sterimol/B2: 3.52084  Sterimol/B3: 3.86618
  Sterimol/B4: 7.27962  Sterimol/L: 17.2925 
 
 Surface and Volume Properties
  Accessible surface: 594.888  Positive charged surface: 350.357  Negative charged surface: 240.087  Volume: 333.25
  Hydrophobic surface: 464.748  Hydrophilic surface: 130.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03067168
PUBCHEM-ZINC03742181