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PUBCHEM-ZINC06096287

 MMsINC code: MMs03542384
Type: Neutral
Formula: C17H23N
SMILES:   N1(CCCCC12CCCC=C2)Cc1ccccc1
InChI:   InChI=1/C17H23N/c1-3-9-16(10-4-1)15-18-14-8-7-13-17(18)11-5-2-6-12-17/h1,3-5,9-11H,2,6-8,12-15H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.378 g/mol  logS: -3.26405  SlogP: 4.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180696  Sterimol/B1: 3.51207  Sterimol/B2: 3.62835  Sterimol/B3: 4.24516
  Sterimol/B4: 5.68157  Sterimol/L: 13.524 
 
 Surface and Volume Properties
  Accessible surface: 472.875  Positive charged surface: 332.593  Negative charged surface: 140.282  Volume: 265.125
  Hydrophobic surface: 454.935  Hydrophilic surface: 17.94
 
 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


MMs03542385
PUBCHEM-ZINC06096287