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IFLAB-ZINC02966476

 MMsINC code: MMs02004130
Type: Neutral
Formula: C22H25N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1cc(ccc1)C)CCCC2
InChI:   InChI=1/C22H25N2O3/c1-16-5-4-6-18(13-16)23-15-22(25,24-10-3-2-7-21(23)24)17-8-9-19-20(14-17)27-12-11-26-19/h4-6,8-9,13-14,25H,2-3,7,10-12,15H2,1H3/q+1/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=109.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.37335  SlogP: 3.46502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150732  Sterimol/B1: 2.4722  Sterimol/B2: 3.61937  Sterimol/B3: 5.55244
  Sterimol/B4: 8.72355  Sterimol/L: 16.6442 
 
 Surface and Volume Properties
  Accessible surface: 611.862  Positive charged surface: 446.593  Negative charged surface: 165.269  Volume: 359
  Hydrophobic surface: 546.433  Hydrophilic surface: 65.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.