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PUBCHEM-ZINC05921025

 MMsINC code: MMs03443955
Type: Ionized
Formula: C22H40NO2+
SMILES:   OC1CC2CCC3C4CCC([NH+](CCO)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H39NO2/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(23(3)12-13-24)22(18,2)11-9-19(17)21/h15-20,24-25H,4-14H2,1-3H3/p+1/t15-,16-,17-,18+,19-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.567 g/mol  logS: -4.52592  SlogP: 2.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158835  Sterimol/B1: 2.98582  Sterimol/B2: 3.19666  Sterimol/B3: 5.77236
  Sterimol/B4: 5.90048  Sterimol/L: 15.7305 
 
 Surface and Volume Properties
  Accessible surface: 580.693  Positive charged surface: 488.383  Negative charged surface: 92.3105  Volume: 382
  Hydrophobic surface: 453.973  Hydrophilic surface: 126.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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:


MMs03443954
PUBCHEM-ZINC05921025