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PUBCHEM-ZINC03696140

 MMsINC code: MMs03046173
Type: Neutral
Formula: C18H22N2O
SMILES:   O(C)c1cc2c(cc1)C(NCC2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H22N2O/c1-20(2)15-6-4-13(5-7-15)18-17-9-8-16(21-3)12-14(17)10-11-19-18/h4-9,12,18-19H,10-11H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.05494  SlogP: 3.09177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115152  Sterimol/B1: 3.29055  Sterimol/B2: 4.61845  Sterimol/B3: 4.7119
  Sterimol/B4: 6.8785  Sterimol/L: 14.2016 
 
 Surface and Volume Properties
  Accessible surface: 539.453  Positive charged surface: 421.396  Negative charged surface: 118.057  Volume: 295.5
  Hydrophobic surface: 513.432  Hydrophilic surface: 26.021
 
 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


MMs03046174
PUBCHEM-ZINC03696140