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PUBCHEM-ZINC06415731

 MMsINC code: MMs03716791
Type: Neutral
Formula: C19H23N3
SMILES:   n1c(C)c(CCC)c(-c2ccc(cc2)C(C)C)c(C#N)c1N
InChI:   InChI=1/C19H23N3/c1-5-6-16-13(4)22-19(21)17(11-20)18(16)15-9-7-14(8-10-15)12(2)3/h7-10,12H,5-6H2,1-4H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -5.94485  SlogP: 4.58677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919936  Sterimol/B1: 2.06508  Sterimol/B2: 3.06384  Sterimol/B3: 4.18755
  Sterimol/B4: 9.86246  Sterimol/L: 14.5008 
 
 Surface and Volume Properties
  Accessible surface: 555.943  Positive charged surface: 369.841  Negative charged surface: 184.733  Volume: 312.375
  Hydrophobic surface: 359.55  Hydrophilic surface: 196.393
 
 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.