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NCID-ZINC01721032

 MMsINC code: MMs02345922
Type: Tautomer
Formula: C17H19N
SMILES:   NC(C1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C17H19N/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-5,7-9,11,16-17H,6,10,12,18H2/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.346 g/mol  logS: -3.96804  SlogP: 3.90197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452305  Sterimol/B1: 2.47677  Sterimol/B2: 3.07428  Sterimol/B3: 5.54959
  Sterimol/B4: 6.73537  Sterimol/L: 10.7303 
 
 Surface and Volume Properties
  Accessible surface: 444.865  Positive charged surface: 290.436  Negative charged surface: 154.429  Volume: 252.75
  Hydrophobic surface: 396.138  Hydrophilic surface: 48.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02345921
NCID-ZINC01721032