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IBS-ZINC06719839

 MMsINC code: MMs01967016
Type: Neutral
Formula: C21H25N3O2
SMILES:   O1Cc2cc(C#N)c(nc2CC1(C)C)NCc1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H25N3O2/c1-14(2)26-18-7-5-15(6-8-18)12-23-20-16(11-22)9-17-13-25-21(3,4)10-19(17)24-20/h5-9,14H,10,12-13H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.1655  SlogP: 4.73665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044878  Sterimol/B1: 2.7033  Sterimol/B2: 2.8989  Sterimol/B3: 5.07616
  Sterimol/B4: 7.90346  Sterimol/L: 19.4204 
 
 Surface and Volume Properties
  Accessible surface: 655.633  Positive charged surface: 436.791  Negative charged surface: 218.842  Volume: 357.625
  Hydrophobic surface: 459.142  Hydrophilic surface: 196.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.