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IFLAB-ZINC02966430

 MMsINC code: MMs02004099
Type: Neutral
Formula: C21H25N2O2+
SMILES:   O(C)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccccc1C)CCCC2
InChI:   InChI=1/C21H25N2O2/c1-16-7-3-4-8-19(16)22-15-21(24,23-14-6-5-9-20(22)23)17-10-12-18(25-2)13-11-17/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -3.86068  SlogP: 3.70242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264977  Sterimol/B1: 3.01041  Sterimol/B2: 3.46792  Sterimol/B3: 5.45568
  Sterimol/B4: 7.98679  Sterimol/L: 15.0304 
 
 Surface and Volume Properties
  Accessible surface: 576.027  Positive charged surface: 413.358  Negative charged surface: 162.669  Volume: 345.5
  Hydrophobic surface: 518.75  Hydrophilic surface: 57.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.