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PUBCHEM-ZINC06415740

 MMsINC code: MMs03716800
Type: Neutral
Formula: C18H21N3
SMILES:   n1c(C)c(CCC)c(-c2ccc(cc2)CC)c(C#N)c1N
InChI:   InChI=1/C18H21N3/c1-4-6-15-12(3)21-18(20)16(11-19)17(15)14-9-7-13(5-2)8-10-14/h7-10H,4-6H2,1-3H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -5.42963  SlogP: 4.02574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962361  Sterimol/B1: 1.98792  Sterimol/B2: 2.87422  Sterimol/B3: 4.26975
  Sterimol/B4: 9.72021  Sterimol/L: 14.7446 
 
 Surface and Volume Properties
  Accessible surface: 539.287  Positive charged surface: 354.432  Negative charged surface: 183.913  Volume: 299.875
  Hydrophobic surface: 357.343  Hydrophilic surface: 181.944
 
 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.