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ENAMINE-ZINC05888612

 MMsINC code: MMs01644457
Type: Neutral
Formula: C20H28NO3+
SMILES:   O(CC(O)C[NH+]1CCCCC1CCO)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H27NO3/c22-12-10-18-7-3-4-11-21(18)14-19(23)15-24-20-9-8-16-5-1-2-6-17(16)13-20/h1-2,5-6,8-9,13,18-19,22-23H,3-4,7,10-12,14-15H2/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.448 g/mol  logS: -3.73748  SlogP: 1.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416279  Sterimol/B1: 2.93864  Sterimol/B2: 3.83921  Sterimol/B3: 5.18809
  Sterimol/B4: 5.72215  Sterimol/L: 18.6729 
 
 Surface and Volume Properties
  Accessible surface: 627.415  Positive charged surface: 451.084  Negative charged surface: 165.374  Volume: 344.25
  Hydrophobic surface: 534.37  Hydrophilic surface: 93.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01644458
ENAMINE-ZINC05888612