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PUBCHEM-ZINC06450294

 MMsINC code: MMs03739482
Type: Neutral
Formula: C16H17N3
SMILES:   n1c(C)c(CC)c(-c2ccc(cc2)C)c(C#N)c1N
InChI:   InChI=1/C16H17N3/c1-4-13-11(3)19-16(18)14(9-17)15(13)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -4.39919  SlogP: 3.38169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109692  Sterimol/B1: 2.19708  Sterimol/B2: 2.48893  Sterimol/B3: 4.75478
  Sterimol/B4: 8.38811  Sterimol/L: 13.2281 
 
 Surface and Volume Properties
  Accessible surface: 484.018  Positive charged surface: 305.605  Negative charged surface: 177.331  Volume: 263.125
  Hydrophobic surface: 327.893  Hydrophilic surface: 156.125
 
 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.