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ENAMINE-ZINC06859678

 MMsINC code: MMs01707141
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O1CCCC1CNC(=O)COc1ccc2c(cccc2)c1C[NH+]1CCCCC1
InChI:   InChI=1/C23H30N2O3/c26-23(24-15-19-8-6-14-27-19)17-28-22-11-10-18-7-2-3-9-20(18)21(22)16-25-12-4-1-5-13-25/h2-3,7,9-11,19H,1,4-6,8,12-17H2,(H,24,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.78194  SlogP: 2.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937743  Sterimol/B1: 2.90195  Sterimol/B2: 2.95327  Sterimol/B3: 5.12878
  Sterimol/B4: 8.81173  Sterimol/L: 18.5267 
 
 Surface and Volume Properties
  Accessible surface: 679.639  Positive charged surface: 512.959  Negative charged surface: 155.286  Volume: 393.875
  Hydrophobic surface: 635.309  Hydrophilic surface: 44.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01707142
ENAMINE-ZINC06859678