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AURORAFEINCHEMIE-ZINC00050819

 MMsINC code: MMs00445618
Type: Tautomer
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)CN1CCCCC1
InChI:   InChI=1/C14H18N2/c1-4-8-16(9-5-1)11-12-10-15-14-7-3-2-6-13(12)14/h2-3,6-7,10,15H,1,4-5,8-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.30038  SlogP: 3.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110183  Sterimol/B1: 2.48023  Sterimol/B2: 2.7488  Sterimol/B3: 4.15054
  Sterimol/B4: 6.69103  Sterimol/L: 12.6906 
 
 Surface and Volume Properties
  Accessible surface: 440.398  Positive charged surface: 308.197  Negative charged surface: 129.405  Volume: 230.125
  Hydrophobic surface: 382.883  Hydrophilic surface: 57.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00445617
AURORAFEINCHEMIE-ZINC00050819