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ASINEX-ZINC00419521

 MMsINC code: MMs00132774
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1c2CCCCc2nc2c1cc(cc2)CC
InChI:   InChI=1/C16H17NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h7-9H,2-6H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -4.02077  SlogP: 3.37411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525931  Sterimol/B1: 2.19819  Sterimol/B2: 3.94867  Sterimol/B3: 4.99774
  Sterimol/B4: 5.1158  Sterimol/L: 14.291 
 
 Surface and Volume Properties
  Accessible surface: 479.055  Positive charged surface: 312.434  Negative charged surface: 161.442  Volume: 251.75
  Hydrophobic surface: 359.704  Hydrophilic surface: 119.351
 
 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


MMs00132775
ASINEX-ZINC00419521