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ASINEX-ZINC04610443

 MMsINC code: MMs00355470
Type: Neutral
Formula: C20H28NO4+
SMILES:   O1c2cc(ccc2OC1)C(OCCC1C2[N+](CCC1)(CCCC2)C)=O
InChI:   InChI=1/C20H28NO4/c1-21-10-3-2-6-17(21)15(5-4-11-21)9-12-23-20(22)16-7-8-18-19(13-16)25-14-24-18/h7-8,13,15,17H,2-6,9-12,14H2,1H3/q+1/t15-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.447 g/mol  logS: -3.07385  SlogP: 3.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039167  Sterimol/B1: 2.0537  Sterimol/B2: 4.3541  Sterimol/B3: 4.75354
  Sterimol/B4: 5.56684  Sterimol/L: 19.1379 
 
 Surface and Volume Properties
  Accessible surface: 602.955  Positive charged surface: 456.903  Negative charged surface: 146.051  Volume: 339.625
  Hydrophobic surface: 486.028  Hydrophilic surface: 116.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.