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NCID-ZINC01665761

 MMsINC code: MMs02301896
Type: Tautomer
Formula: C17H19N
SMILES:   N1CCCC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19N/c1-3-8-14(9-4-1)16-12-7-13-18-17(16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.346 g/mol  logS: -3.38169  SlogP: 3.9904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300741  Sterimol/B1: 2.5116  Sterimol/B2: 3.36945  Sterimol/B3: 4.17567
  Sterimol/B4: 7.8267  Sterimol/L: 11.925 
 
 Surface and Volume Properties
  Accessible surface: 448.76  Positive charged surface: 307.669  Negative charged surface: 141.092  Volume: 252.875
  Hydrophobic surface: 430.452  Hydrophilic surface: 18.308
 
 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:


MMs02301895
NCID-ZINC01665761