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ENAMINE-ZINC03305291

 MMsINC code: MMs01360718
Type: Neutral
Formula: C22H28NO3+
SMILES:   o1c2c(cc(OCC(O)C[NH+](C)C3CCCCC3)cc2)c2c1cccc2
InChI:   InChI=1/C22H27NO3/c1-23(16-7-3-2-4-8-16)14-17(24)15-25-18-11-12-22-20(13-18)19-9-5-6-10-21(19)26-22/h5-6,9-13,16-17,24H,2-4,7-8,14-15H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.47 g/mol  logS: -5.86937  SlogP: 3.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351339  Sterimol/B1: 2.31208  Sterimol/B2: 2.44158  Sterimol/B3: 5.63127
  Sterimol/B4: 6.63677  Sterimol/L: 21.2406 
 
 Surface and Volume Properties
  Accessible surface: 657.569  Positive charged surface: 466.681  Negative charged surface: 178.144  Volume: 364.375
  Hydrophobic surface: 587.361  Hydrophilic surface: 70.208
 
 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


MMs01360719
ENAMINE-ZINC03305291