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IBS-ZINC01308736

 MMsINC code: MMs01767005
Type: Neutral
Formula: C21H25N3O3
SMILES:   O1C(C(C)(C)C)=C(C#N)C(C(C#N)=C1N)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C21H25N3O3/c1-6-25-16-9-8-13(10-17(16)26-7-2)18-14(11-22)19(21(3,4)5)27-20(24)15(18)12-23/h8-10,18H,6-7,24H2,1-5H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.81621  SlogP: 4.11547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211986  Sterimol/B1: 2.56293  Sterimol/B2: 4.69767  Sterimol/B3: 5.9749
  Sterimol/B4: 9.28711  Sterimol/L: 14.5922 
 
 Surface and Volume Properties
  Accessible surface: 659.51  Positive charged surface: 432.84  Negative charged surface: 226.67  Volume: 365.25
  Hydrophobic surface: 387.738  Hydrophilic surface: 271.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.