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ASINEX-ZINC01999164

 MMsINC code: MMs00260464
Type: Tautomer
Formula: C17H18N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCc1ccccc1
InChI:   InChI=1/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -3.24465  SlogP: 3.76657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293619  Sterimol/B1: 2.79692  Sterimol/B2: 3.47981  Sterimol/B3: 4.32949
  Sterimol/B4: 5.03044  Sterimol/L: 16.7985 
 
 Surface and Volume Properties
  Accessible surface: 526.135  Positive charged surface: 324.691  Negative charged surface: 196.896  Volume: 268.375
  Hydrophobic surface: 458.646  Hydrophilic surface: 67.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00260463
ASINEX-ZINC01999164