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PUBCHEM-ZINC05929765

 MMsINC code: MMs03448672
Type: Neutral
Formula: C16H17N
SMILES:   N1c2c(cccc2)C(CC1c1ccccc1)C
InChI:   InChI=1/C16H17N/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15/h2-10,12,16-17H,11H2,1H3/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.319 g/mol  logS: -3.8501  SlogP: 4.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809457  Sterimol/B1: 2.36227  Sterimol/B2: 2.50285  Sterimol/B3: 3.6616
  Sterimol/B4: 6.84468  Sterimol/L: 14.1382 
 
 Surface and Volume Properties
  Accessible surface: 455.485  Positive charged surface: 275.764  Negative charged surface: 179.721  Volume: 244.375
  Hydrophobic surface: 423.82  Hydrophilic surface: 31.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.