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APOLLO-ZINC03134082

 MMsINC code: MMs00055950
Type: Neutral
Formula: C22H28NO2+
SMILES:   O1C(O)(C[N+]2(CC1C)CCCCC2)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H28NO2/c1-18-16-23(14-6-3-7-15-23)17-22(24,25-18)21-12-10-20(11-13-21)19-8-4-2-5-9-19/h2,4-5,8-13,18,24H,3,6-7,14-17H2,1H3/q+1/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.471 g/mol  logS: -4.77859  SlogP: 4.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828212  Sterimol/B1: 1.9877  Sterimol/B2: 3.32529  Sterimol/B3: 4.564
  Sterimol/B4: 8.97184  Sterimol/L: 16.4628 
 
 Surface and Volume Properties
  Accessible surface: 588.095  Positive charged surface: 391.338  Negative charged surface: 184.848  Volume: 349.125
  Hydrophobic surface: 526.896  Hydrophilic surface: 61.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.