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PUBCHEM-ZINC05537355

 MMsINC code: MMs03301471
Type: Neutral
Formula: C17H19N3
SMILES:   n1c(C)c(C)c(-c2ccc(cc2)C(C)C)c(C#N)c1N
InChI:   InChI=1/C17H19N3/c1-10(2)13-5-7-14(8-6-13)16-11(3)12(4)20-17(19)15(16)9-18/h5-8,10H,1-4H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -4.91441  SlogP: 3.94272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663262  Sterimol/B1: 2.24159  Sterimol/B2: 3.42399  Sterimol/B3: 3.45392
  Sterimol/B4: 7.90895  Sterimol/L: 14.3147 
 
 Surface and Volume Properties
  Accessible surface: 519.993  Positive charged surface: 334.581  Negative charged surface: 183.725  Volume: 280
  Hydrophobic surface: 341.734  Hydrophilic surface: 178.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.