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NCID-ZINC04404503

 MMsINC code: MMs02385221
Type: Ionized
Formula: C22H32NO2+
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CC[NH+]1C(CCC1C)C
InChI:   InChI=1/C22H31NO2/c1-17-13-14-18(2)23(17)15-16-25-22(24)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9-11,17-18,20-21H,4,8,12-16H2,1-2H3/p+1/t17-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.503 g/mol  logS: -4.41989  SlogP: 3.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14977  Sterimol/B1: 3.29203  Sterimol/B2: 5.23656  Sterimol/B3: 5.52533
  Sterimol/B4: 7.25364  Sterimol/L: 15.6086 
 
 Surface and Volume Properties
  Accessible surface: 632.722  Positive charged surface: 455.74  Negative charged surface: 176.982  Volume: 375.625
  Hydrophobic surface: 551.161  Hydrophilic surface: 81.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02385220
NCID-ZINC04404503