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CHEMDIV-ZINC04570841

 MMsINC code: MMs00938012
Type: Ionized
Formula: C22H35N2O+
SMILES:   O=C(NC1CCCCC1)C([NH+]1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H34N2O/c1-16-9-11-19(12-10-16)21(24-14-17(2)13-18(3)15-24)22(25)23-20-7-5-4-6-8-20/h9-12,17-18,20-21H,4-8,13-15H2,1-3H3,(H,23,25)/p+1/t17-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.535 g/mol  logS: -4.50726  SlogP: 3.14132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101213  Sterimol/B1: 2.04542  Sterimol/B2: 3.45135  Sterimol/B3: 4.08806
  Sterimol/B4: 12.5952  Sterimol/L: 15.1609 
 
 Surface and Volume Properties
  Accessible surface: 659.437  Positive charged surface: 500.428  Negative charged surface: 159.008  Volume: 380.25
  Hydrophobic surface: 594.54  Hydrophilic surface: 64.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00938011
CHEMDIV-ZINC04570841