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ENAMINE-ZINC03357730

 MMsINC code: MMs01393886
Type: Neutral
Formula: C22H28N3O3+
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)Cn1c2c([nH+]c1C(O)C)cccc2
InChI:   InChI=1/C22H27N3O3/c1-14-11-18(15(2)24(14)12-17-7-6-10-28-17)21(27)13-25-20-9-5-4-8-19(20)23-22(25)16(3)26/h4-5,8-9,11,16-17,26H,6-7,10,12-13H2,1-3H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -3.36253  SlogP: 3.61724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925721  Sterimol/B1: 2.42137  Sterimol/B2: 3.76532  Sterimol/B3: 6.56481
  Sterimol/B4: 7.72677  Sterimol/L: 17.9273 
 
 Surface and Volume Properties
  Accessible surface: 674.953  Positive charged surface: 475.668  Negative charged surface: 199.285  Volume: 386.25
  Hydrophobic surface: 545.648  Hydrophilic surface: 129.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01393887
ENAMINE-ZINC03357730