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CHEMDIV-ZINC00143841

 MMsINC code: MMs00834689
Type: Ionized
Formula: C23H27N2O+
SMILES:   Oc1c2cc(ccc2nc(-c2ccccc2)c1C[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C23H26N2O/c1-16-10-11-21-19(13-16)23(26)20(15-25-12-6-7-17(2)14-25)22(24-21)18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14-15H2,1-2H3,(H,24,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.482 g/mol  logS: -5.28355  SlogP: 3.99702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108602  Sterimol/B1: 3.35736  Sterimol/B2: 3.67077  Sterimol/B3: 3.86002
  Sterimol/B4: 7.53009  Sterimol/L: 16.7757 
 
 Surface and Volume Properties
  Accessible surface: 617.547  Positive charged surface: 422.064  Negative charged surface: 189.164  Volume: 366.875
  Hydrophobic surface: 541.93  Hydrophilic surface: 75.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00834688
CHEMDIV-ZINC00143841