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IBS-ZINC06624330

 MMsINC code: MMs01958375
Type: Ionized
Formula: C22H31N2O+
SMILES:   O(CC[NH+]1CCCCC1c1cccnc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C22H30N2O/c1-17(2)20-10-9-18(3)15-22(20)25-14-13-24-12-5-4-8-21(24)19-7-6-11-23-16-19/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -4.2375  SlogP: 3.79782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239978  Sterimol/B1: 3.27738  Sterimol/B2: 3.42408  Sterimol/B3: 5.94857
  Sterimol/B4: 7.95589  Sterimol/L: 14.1763 
 
 Surface and Volume Properties
  Accessible surface: 611.083  Positive charged surface: 462.125  Negative charged surface: 148.958  Volume: 372.625
  Hydrophobic surface: 562.991  Hydrophilic surface: 48.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01958374
IBS-ZINC06624330