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NCID-ZINC01594849

 MMsINC code: MMs02249185
Type: Neutral
Formula: C16H19NO
SMILES:   OC1c2c(CCC1N(C)C)c1c(cc2)cccc1
InChI:   InChI=1/C16H19NO/c1-17(2)15-10-9-13-12-6-4-3-5-11(12)7-8-14(13)16(15)18/h3-8,15-16,18H,9-10H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.31731  SlogP: 2.84507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05946  Sterimol/B1: 2.53162  Sterimol/B2: 3.26619  Sterimol/B3: 4.00064
  Sterimol/B4: 5.59047  Sterimol/L: 14.2438 
 
 Surface and Volume Properties
  Accessible surface: 451.664  Positive charged surface: 308.314  Negative charged surface: 133.084  Volume: 249.875
  Hydrophobic surface: 413.297  Hydrophilic surface: 38.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02249186
NCID-ZINC01594849