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IBS-ZINC02275314

 MMsINC code: MMs01821626
Type: Neutral
Formula: C21H26N3O2+
SMILES:   O1C2=C(C(C(C#N)=C1N)c1ccc([N+](C)(C)C)cc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C21H26N3O2/c1-21(2)10-16(25)19-17(11-21)26-20(23)15(12-22)18(19)13-6-8-14(9-7-13)24(3,4)5/h6-9,18H,10-11,23H2,1-5H3/q+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.34426  SlogP: 3.33418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126606  Sterimol/B1: 2.1727  Sterimol/B2: 2.98578  Sterimol/B3: 4.92949
  Sterimol/B4: 8.73706  Sterimol/L: 15.3072 
 
 Surface and Volume Properties
  Accessible surface: 605.679  Positive charged surface: 435.788  Negative charged surface: 169.892  Volume: 351.75
  Hydrophobic surface: 371.049  Hydrophilic surface: 234.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.