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AURORAFEINCHEMIE-ZINC03957585

 MMsINC code: MMs00459042
Type: Neutral
Formula: C18H19NO2
SMILES:   OC=1c2c3n(c4CCC(Cc4c3ccc2)C)C(=O)C=1CC
InChI:   InChI=1/C18H19NO2/c1-3-11-17(20)13-6-4-5-12-14-9-10(2)7-8-15(14)19(16(12)13)18(11)21/h4-6,10,20H,3,7-9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -4.3946  SlogP: 4.09894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408241  Sterimol/B1: 2.13449  Sterimol/B2: 2.15252  Sterimol/B3: 3.75326
  Sterimol/B4: 8.29963  Sterimol/L: 13.932 
 
 Surface and Volume Properties
  Accessible surface: 494.896  Positive charged surface: 332.993  Negative charged surface: 156.521  Volume: 279
  Hydrophobic surface: 392.268  Hydrophilic surface: 102.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.