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PUBCHEM-ZINC03714750

MMsINC code: MMs03054924

Type: Neutral
Formula: C18H21NO
SMILES:   O(CC)c1cc2CC(Nc2cc1)c1ccc(cc1)CC
InChI:   InChI=1/C18H21NO/c1-3-13-5-7-14(8-6-13)18-12-15-11-16(20-4-2)9-10-17(15)19-18/h5-11,18-19H,3-4,12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -4.49984  SlogP: 4.45244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062167  Sterimol/B1: 2.20328  Sterimol/B2: 3.70543  Sterimol/B3: 3.90687
  Sterimol/B4: 5.77278  Sterimol/L: 18.0761 
 
 Surface and Volume Properties
  Accessible surface: 555.685  Positive charged surface: 376.415  Negative charged surface: 179.271  Volume: 286.875
  Hydrophobic surface: 476.982  Hydrophilic surface: 78.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.