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PUBCHEM-ZINC06469644

 MMsINC code: MMs03751170
Type: Neutral
Formula: C23H23N3O
SMILES:   O(C)c1ccc(cc1)-c1c(-c2ccc(cc2)C(C)C)c(C#N)c(nc1C)N
InChI:   InChI=1/C23H23N3O/c1-14(2)16-5-7-18(8-6-16)22-20(13-24)23(25)26-15(3)21(22)17-9-11-19(27-4)12-10-17/h5-12,14H,1-4H3,(H2,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -7.2307  SlogP: 5.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113401  Sterimol/B1: 3.19895  Sterimol/B2: 3.99558  Sterimol/B3: 7.24992
  Sterimol/B4: 7.39183  Sterimol/L: 14.5759 
 
 Surface and Volume Properties
  Accessible surface: 620.753  Positive charged surface: 428.552  Negative charged surface: 190.258  Volume: 366.375
  Hydrophobic surface: 433.722  Hydrophilic surface: 187.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.