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AURORAFEINCHEMIE-ZINC00083421

 MMsINC code: MMs00445733
Type: Tautomer
Formula: C16H20N2
SMILES:   [nH]1c2c(CCNC23CCCCC3)c2c1cccc2
InChI:   InChI=1/C16H20N2/c1-4-9-16(10-5-1)15-13(8-11-17-16)12-6-2-3-7-14(12)18-15/h2-3,6-7,17-18H,1,4-5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -3.22321  SlogP: 3.78447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964723  Sterimol/B1: 3.60306  Sterimol/B2: 3.60412  Sterimol/B3: 4.5319
  Sterimol/B4: 4.78305  Sterimol/L: 13.8015 
 
 Surface and Volume Properties
  Accessible surface: 456.655  Positive charged surface: 321.429  Negative charged surface: 129.383  Volume: 247.375
  Hydrophobic surface: 431.701  Hydrophilic surface: 24.954
 
 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:


MMs00445732
AURORAFEINCHEMIE-ZINC00083421