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PUBCHEM-ZINC06415797

 MMsINC code: MMs03716862
Type: Neutral
Formula: C17H19N3
SMILES:   n1c(C)c(CCC)c(-c2cc(ccc2)C)c(C#N)c1N
InChI:   InChI=1/C17H19N3/c1-4-6-14-12(3)20-17(19)15(10-18)16(14)13-8-5-7-11(2)9-13/h5,7-9H,4,6H2,1-3H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -4.91441  SlogP: 3.77179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184683  Sterimol/B1: 1.98503  Sterimol/B2: 3.24906  Sterimol/B3: 5.04026
  Sterimol/B4: 9.73566  Sterimol/L: 12.7366 
 
 Surface and Volume Properties
  Accessible surface: 514.077  Positive charged surface: 325.591  Negative charged surface: 187.643  Volume: 279.625
  Hydrophobic surface: 355.033  Hydrophilic surface: 159.044
 
 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.