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IBS-ZINC00486018

 MMsINC code: MMs01736884
Type: Tautomer
Formula: C15H20N2
SMILES:   [nH]1c2CCN(Cc2c2cc(ccc12)C)C(C)C
InChI:   InChI=1/C15H20N2/c1-10(2)17-7-6-15-13(9-17)12-8-11(3)4-5-14(12)16-15/h4-5,8,10,16H,6-7,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -3.01136  SlogP: 3.50919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551869  Sterimol/B1: 2.33032  Sterimol/B2: 3.20068  Sterimol/B3: 3.52984
  Sterimol/B4: 6.55171  Sterimol/L: 13.9739 
 
 Surface and Volume Properties
  Accessible surface: 469.871  Positive charged surface: 326.029  Negative charged surface: 137.89  Volume: 246.75
  Hydrophobic surface: 396.139  Hydrophilic surface: 73.732
 
 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:


MMs01736883
IBS-ZINC00486018