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PUBCHEM-ZINC06450287

 MMsINC code: MMs03739476
Type: Neutral
Formula: C19H23N3
SMILES:   n1c(C)c(CC)c(-c2ccc(cc2)C(C)(C)C)c(C#N)c1N
InChI:   InChI=1/C19H23N3/c1-6-15-12(2)22-18(21)16(11-20)17(15)13-7-9-14(10-8-13)19(3,4)5/h7-10H,6H2,1-5H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -5.94485  SlogP: 4.37077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950991  Sterimol/B1: 2.36638  Sterimol/B2: 2.48565  Sterimol/B3: 4.83897
  Sterimol/B4: 8.3949  Sterimol/L: 14.4638 
 
 Surface and Volume Properties
  Accessible surface: 554.62  Positive charged surface: 358.852  Negative charged surface: 194.386  Volume: 313.125
  Hydrophobic surface: 345.241  Hydrophilic surface: 209.379
 
 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.