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NCID-ZINC01719383

 MMsINC code: MMs02344533
Type: Neutral
Formula: C16H19NO2
SMILES:   O1C2C(C3N(CC2)CCC3)C(=O)c2c1cccc2C
InChI:   InChI=1/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -2.92029  SlogP: 2.42302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175362  Sterimol/B1: 2.31744  Sterimol/B2: 2.96207  Sterimol/B3: 4.10864
  Sterimol/B4: 6.65302  Sterimol/L: 12.4522 
 
 Surface and Volume Properties
  Accessible surface: 460.292  Positive charged surface: 333.998  Negative charged surface: 126.294  Volume: 255.25
  Hydrophobic surface: 432.657  Hydrophilic surface: 27.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02344534
NCID-ZINC01719383