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PUBCHEM-ZINC03680127

 MMsINC code: MMs03040763
Type: Neutral
Formula: C16H26N2O
SMILES:   OC(CN1CCNCC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H26N2O/c1-3-13(2)14-4-6-15(7-5-14)16(19)12-18-10-8-17-9-11-18/h4-7,13,16-17,19H,3,8-12H2,1-2H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -2.98915  SlogP: 2.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607127  Sterimol/B1: 2.38232  Sterimol/B2: 2.66597  Sterimol/B3: 4.64166
  Sterimol/B4: 4.68454  Sterimol/L: 16.8263 
 
 Surface and Volume Properties
  Accessible surface: 542.072  Positive charged surface: 415.382  Negative charged surface: 126.69  Volume: 288.875
  Hydrophobic surface: 429.96  Hydrophilic surface: 112.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03040764
PUBCHEM-ZINC03680127