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PUBCHEM-ZINC02038034

 MMsINC code: MMs02862375
Type: Neutral
Formula: C19H28N2O
SMILES:   OC1C2CCCC1CCC2N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C19H28N2O/c22-19-15-5-4-8-17(19)18(10-9-15)21-13-11-20(12-14-21)16-6-2-1-3-7-16/h1-3,6-7,15,17-19,22H,4-5,8-14H2/t15-,17+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -2.92912  SlogP: 2.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909508  Sterimol/B1: 3.82439  Sterimol/B2: 3.85694  Sterimol/B3: 3.95042
  Sterimol/B4: 4.14071  Sterimol/L: 16.0642 
 
 Surface and Volume Properties
  Accessible surface: 533.663  Positive charged surface: 401.779  Negative charged surface: 131.884  Volume: 311.375
  Hydrophobic surface: 478.888  Hydrophilic surface: 54.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02862376
PUBCHEM-ZINC02038034