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AURORAFEINCHEMIE-ZINC01724376

 MMsINC code: MMs00448876
Type: Tautomer
Formula: C16H17N
SMILES:   N1CCCC1c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C16H17N/c1-2-5-13(6-3-1)14-8-10-15(11-9-14)16-7-4-12-17-16/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.319 g/mol  logS: -4.10414  SlogP: 3.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412809  Sterimol/B1: 3.12267  Sterimol/B2: 3.51134  Sterimol/B3: 3.59049
  Sterimol/B4: 4.31566  Sterimol/L: 15.3115 
 
 Surface and Volume Properties
  Accessible surface: 469.674  Positive charged surface: 289.076  Negative charged surface: 169.527  Volume: 243.375
  Hydrophobic surface: 445.491  Hydrophilic surface: 24.183
 
 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:


MMs00448875
AURORAFEINCHEMIE-ZINC01724376