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PUBCHEM-ZINC04097922

 MMsINC code: MMs03090688
Type: Neutral
Formula: C19H24N2O
SMILES:   OC1n2c3C4N(CCCC4(C1)CC)CCc3c1c2cccc1
InChI:   InChI=1/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.15153  SlogP: 3.81627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153895  Sterimol/B1: 3.32468  Sterimol/B2: 3.34187  Sterimol/B3: 4.47612
  Sterimol/B4: 6.66503  Sterimol/L: 14.1313 
 
 Surface and Volume Properties
  Accessible surface: 487.375  Positive charged surface: 352.661  Negative charged surface: 130.622  Volume: 296.75
  Hydrophobic surface: 429.176  Hydrophilic surface: 58.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03090689
PUBCHEM-ZINC04097922