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PUBCHEM-ZINC01691952

 MMsINC code: MMs02818659
Type: Neutral
Formula: C21H20N2O2
SMILES:   OC(=O)C(C)(c1c2c(n(c1)C)cccc2)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C21H20N2O2/c1-21(20(24)25,16-12-22(2)18-10-6-4-8-14(16)18)17-13-23(3)19-11-7-5-9-15(17)19/h4-13H,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -3.6278  SlogP: 4.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187334  Sterimol/B1: 1.969  Sterimol/B2: 3.91848  Sterimol/B3: 6.02111
  Sterimol/B4: 6.55443  Sterimol/L: 14.4864 
 
 Surface and Volume Properties
  Accessible surface: 562.686  Positive charged surface: 358.57  Negative charged surface: 199.434  Volume: 329.75
  Hydrophobic surface: 463.423  Hydrophilic surface: 99.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02818660
PUBCHEM-ZINC01691952