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ACROSORGANICS-ZINC04167524

 MMsINC code: MMs00016652
Type: Tautomer
Formula: C15H23N
SMILES:   N(C(C)c1ccccc1)CC1CCCCC1
InChI:   InChI=1/C15H23N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -3.62696  SlogP: 4.013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101233  Sterimol/B1: 2.08309  Sterimol/B2: 2.08522  Sterimol/B3: 5.23369
  Sterimol/B4: 5.76854  Sterimol/L: 14.5605 
 
 Surface and Volume Properties
  Accessible surface: 483.199  Positive charged surface: 343.705  Negative charged surface: 139.494  Volume: 250.875
  Hydrophobic surface: 454.789  Hydrophilic surface: 28.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00016651
ACROSORGANICS-ZINC04167524