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PUBCHEM-ZINC06096286

 MMsINC code: MMs03542382
Type: Neutral
Formula: C16H21N
SMILES:   N1(CCCCC12CCC=C2)Cc1ccccc1
InChI:   InChI=1/C16H21N/c1-2-8-15(9-3-1)14-17-13-7-6-12-16(17)10-4-5-11-16/h1-4,8-10H,5-7,11-14H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.351 g/mol  logS: -2.74883  SlogP: 4.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200286  Sterimol/B1: 3.35557  Sterimol/B2: 4.07413  Sterimol/B3: 4.87991
  Sterimol/B4: 4.97628  Sterimol/L: 12.2726 
 
 Surface and Volume Properties
  Accessible surface: 450.439  Positive charged surface: 305.556  Negative charged surface: 144.883  Volume: 250.75
  Hydrophobic surface: 426.748  Hydrophilic surface: 23.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03542383
PUBCHEM-ZINC06096286