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IBS-ZINC02100914

 MMsINC code: MMs01785028
Type: Ionized
Formula: C22H32NO4+
SMILES:   O1C2C(CCC1(C#CC[NH+](CCO)CCO)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C22H31NO4/c1-21(2)18-9-11-22(3,10-6-12-23(13-15-24)14-16-25)27-20(18)17-7-4-5-8-19(17)26-21/h4-5,7-8,18,20,24-25H,9,11-16H2,1-3H3/p+1/t18-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.501 g/mol  logS: -3.7073  SlogP: 1.05241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297253  Sterimol/B1: 2.98422  Sterimol/B2: 3.59735  Sterimol/B3: 6.63952
  Sterimol/B4: 7.37633  Sterimol/L: 13.9272 
 
 Surface and Volume Properties
  Accessible surface: 581.993  Positive charged surface: 456.804  Negative charged surface: 125.188  Volume: 389.5
  Hydrophobic surface: 454.099  Hydrophilic surface: 127.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01785027
IBS-ZINC02100914