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PUBCHEM-ZINC06919502

 MMsINC code: MMs03902606
Type: Neutral
Formula: C22H27N4O3+
SMILES:   O1CC[N+](CC1)=C1Nc2c(C=C1\C=C(\C(=O)NCCCOCC)/C#N)cccc2
InChI:   InChI=1/C22H26N4O3/c1-2-28-11-5-8-24-22(27)19(16-23)15-18-14-17-6-3-4-7-20(17)25-21(18)26-9-12-29-13-10-26/h3-4,6-7,14-15H,2,5,8-13H2,1H3,(H,24,27)/p+1/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.21762  SlogP: 1.92948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155215  Sterimol/B1: 4.3864  Sterimol/B2: 5.76733  Sterimol/B3: 6.49857
  Sterimol/B4: 6.51499  Sterimol/L: 17.9171 
 
 Surface and Volume Properties
  Accessible surface: 709.578  Positive charged surface: 517.496  Negative charged surface: 192.082  Volume: 390.625
  Hydrophobic surface: 556.599  Hydrophilic surface: 152.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.