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CHEMDIV-ZINC00099300

 MMsINC code: MMs00832615
Type: Tautomer
Formula: C17H24N2
SMILES:   n1c2c(n(CCC3CCCCC3)c1CC)cccc2
InChI:   InChI=1/C17H24N2/c1-2-17-18-15-10-6-7-11-16(15)19(17)13-12-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.393 g/mol  logS: -4.89569  SlogP: 4.83547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087656  Sterimol/B1: 2.38892  Sterimol/B2: 2.4257  Sterimol/B3: 4.248
  Sterimol/B4: 8.17929  Sterimol/L: 14.9861 
 
 Surface and Volume Properties
  Accessible surface: 508.033  Positive charged surface: 362.646  Negative charged surface: 145.386  Volume: 281.375
  Hydrophobic surface: 465.372  Hydrophilic surface: 42.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00832614
CHEMDIV-ZINC00099300