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NCID-ZINC01593307

 MMsINC code: MMs02247650
Type: Tautomer
Formula: C17H21N
SMILES:   NCC(C(C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21N/c1-14(2)17(13-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,13,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -3.98594  SlogP: 3.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410696  Sterimol/B1: 2.35694  Sterimol/B2: 4.05322  Sterimol/B3: 4.99459
  Sterimol/B4: 7.22152  Sterimol/L: 11.66 
 
 Surface and Volume Properties
  Accessible surface: 460.093  Positive charged surface: 292.873  Negative charged surface: 167.22  Volume: 261.625
  Hydrophobic surface: 384.983  Hydrophilic surface: 75.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02247649
NCID-ZINC01593307