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AURORAFEINCHEMIE-ZINC03866651

 MMsINC code: MMs00457485
Type: Tautomer
Formula: C13H18N2
SMILES:   N=1CCCCCC=1Nc1ccc(cc1)C
InChI:   InChI=1/C13H18N2/c1-11-6-8-12(9-7-11)15-13-5-3-2-4-10-14-13/h6-9H,2-5,10H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.79173  SlogP: 3.37942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654672  Sterimol/B1: 3.06606  Sterimol/B2: 3.10652  Sterimol/B3: 3.48476
  Sterimol/B4: 5.08794  Sterimol/L: 13.2513 
 
 Surface and Volume Properties
  Accessible surface: 432.28  Positive charged surface: 309.113  Negative charged surface: 123.167  Volume: 220.5
  Hydrophobic surface: 406.043  Hydrophilic surface: 26.237
 
 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:


MMs00457484
AURORAFEINCHEMIE-ZINC03866651