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PUBCHEM-ZINC03748450

 MMsINC code: MMs03068919
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)c1c2n(cc1-c1cc(C)c(cc1C)C)C=CC=C2
InChI:   InChI=1/C18H17NO2/c1-11-8-13(3)14(9-12(11)2)15-10-19-7-5-4-6-16(19)17(15)18(20)21/h4-10H,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -4.59336  SlogP: 4.27606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968876  Sterimol/B1: 3.3939  Sterimol/B2: 4.55129  Sterimol/B3: 4.59984
  Sterimol/B4: 4.70389  Sterimol/L: 14.769 
 
 Surface and Volume Properties
  Accessible surface: 514.108  Positive charged surface: 280.129  Negative charged surface: 233.979  Volume: 279.875
  Hydrophobic surface: 426.099  Hydrophilic surface: 88.009
 
 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


MMs03068920
PUBCHEM-ZINC03748450