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CHEMDIV-ZINC00259247

 MMsINC code: MMs00847093
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)Cc1ccc(NCc2ccccc2C)cc1
InChI:   InChI=1/C16H17NO2/c1-12-4-2-3-5-14(12)11-17-15-8-6-13(7-9-15)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.45403  SlogP: 3.50059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617673  Sterimol/B1: 2.17279  Sterimol/B2: 3.14218  Sterimol/B3: 4.24458
  Sterimol/B4: 6.29841  Sterimol/L: 16.8388 
 
 Surface and Volume Properties
  Accessible surface: 510.736  Positive charged surface: 307.037  Negative charged surface: 203.699  Volume: 259.125
  Hydrophobic surface: 400.672  Hydrophilic surface: 110.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00847094
CHEMDIV-ZINC00259247