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PUBCHEM-ZINC01638132

 MMsINC code: MMs02817282
Type: Tautomer
Formula: C18H18N2
SMILES:   [nH]1cc(c2c1cccc2)CCN1CCc2c1cccc2
InChI:   InChI=1/C18H18N2/c1-4-8-18-14(5-1)9-11-20(18)12-10-15-13-19-17-7-3-2-6-16(15)17/h1-8,13,19H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -3.61543  SlogP: 3.77304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086459  Sterimol/B1: 2.65745  Sterimol/B2: 3.44037  Sterimol/B3: 3.67009
  Sterimol/B4: 6.07605  Sterimol/L: 15.0993 
 
 Surface and Volume Properties
  Accessible surface: 513.213  Positive charged surface: 320.624  Negative charged surface: 187.657  Volume: 275.375
  Hydrophobic surface: 447.811  Hydrophilic surface: 65.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02817281
PUBCHEM-ZINC01638132