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PUBCHEM-ZINC00279702

 MMsINC code: MMs02649753
Type: Neutral
Formula: C16H26N2
SMILES:   N1(CCN(CC1)CC)C(CCc1ccccc1)C
InChI:   InChI=1/C16H26N2/c1-3-17-11-13-18(14-12-17)15(2)9-10-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.22072  SlogP: 2.64517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796274  Sterimol/B1: 2.91349  Sterimol/B2: 3.6821  Sterimol/B3: 3.85
  Sterimol/B4: 6.01977  Sterimol/L: 16.0039 
 
 Surface and Volume Properties
  Accessible surface: 525.595  Positive charged surface: 383.474  Negative charged surface: 142.12  Volume: 280.25
  Hydrophobic surface: 482.005  Hydrophilic surface: 43.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02649754
PUBCHEM-ZINC00279702