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PUBCHEM-ZINC03757493

 MMsINC code: MMs03072056
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)(C)C)C1CC1
InChI:   InChI=1/C17H19NO2/c1-17(2,3)11-6-7-14-12(8-11)13(16(19)20)9-15(18-14)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.57729  SlogP: 4.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570593  Sterimol/B1: 3.3136  Sterimol/B2: 3.59532  Sterimol/B3: 3.64101
  Sterimol/B4: 7.15701  Sterimol/L: 14.688 
 
 Surface and Volume Properties
  Accessible surface: 510.631  Positive charged surface: 319.563  Negative charged surface: 185.372  Volume: 272.25
  Hydrophobic surface: 314.78  Hydrophilic surface: 195.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03072057
PUBCHEM-ZINC03757493