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CHEMBRIDGE-ZINC00468917

 MMsINC code: MMs00626030
Type: Tautomer
Formula: C18H20N2
SMILES:   n1c2c(n(Cc3cc(ccc3)C)c1C(C)C)cccc2
InChI:   InChI=1/C18H20N2/c1-13(2)18-19-16-9-4-5-10-17(16)20(18)12-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -4.33624  SlogP: 4.78282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150079  Sterimol/B1: 3.05374  Sterimol/B2: 4.16362  Sterimol/B3: 5.45942
  Sterimol/B4: 6.20311  Sterimol/L: 12.7113 
 
 Surface and Volume Properties
  Accessible surface: 512.362  Positive charged surface: 316.086  Negative charged surface: 196.276  Volume: 286.25
  Hydrophobic surface: 448.521  Hydrophilic surface: 63.841
 
 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:


MMs00626029
CHEMBRIDGE-ZINC00468917